- InChI
- InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3/b7-5+
- InChI Key
- POIARNZEYGURDG-FNORWQNLSA-N
- Formula
- C13H18O
- SMILES
- CC=CC(=O)C1=C(C)C=CCC1(C)C
- Molecular Weight1
- 190.28
- CAS
- 23726-93-4
- Other Names
-
- «beta»-Damascenone
- trans-«beta»-Damascenone
- Damascenone
- Damascenone, trans-
- 2,6,6-Trimethyl-1-trans-crotonoyl-1,3-cyclohexadiene
- (2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
- «beta»-(E)-Damascenone
- 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one, trans-
- (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one
- (E)-«beta»-Damascenone
- trans-Damascenone
- 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one («beta»-damascenone)
- (2 E)-1-(2,6,6-trimethylcyclohexane-1,3-dien-1-yl)but-2-en-1-one («beta»-damascenone)
- (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 18.43 | kJ/mol | Joback Calculated Property |
| logPoct/wat | 3.434 | Crippen Calculated Property | |
| McVol | 171.840 | ml/mol | McGowan Calculated Property |
| Inp | [1349.00; 1417.00] |
|
|
| Inp | 1366.00 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1377.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | Outlier 1354.00 | NIST | |
| Inp | Outlier 1354.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1388.40 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1404.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1374.00 | NIST | |
| Inp | Outlier 1408.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1366.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1376.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1384.40 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1401.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Inp | 1378.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1375.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1373.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1359.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1390.90 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | Outlier 1351.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1363.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1391.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | Outlier 1349.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | Outlier 1352.00 | NIST | |
| Inp | Outlier 1353.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1396.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | Outlier 1413.00 | NIST | |
| Inp | Outlier 1417.00 | NIST | |
| Inp | 1383.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1379.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1363.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1392.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1357.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | 1388.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1384.00 | NIST | |
| Inp | 1386.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1394.00 | NIST | |
| Inp | 1387.00 | NIST | |
| Inp | 1402.00 | NIST | |
| Inp | 1382.00 | NIST | |
| Inp | 1380.00 | NIST | |
| Inp | 1381.00 | NIST | |
| Inp | 1393.00 | NIST | |
| Inp | Outlier 1352.00 | NIST | |
| Inp | 1389.00 | NIST | |
| Inp | 1397.00 | NIST | |
| Inp | 1360.00 | NIST | |
| Inp | 1385.00 | NIST | |
| Inp | Outlier 1413.00 | NIST | |
| Inp | 1358.00 | NIST | |
| Inp | 1368.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1400.00 | NIST | |
| Inp | 1372.00 | NIST | |
| Inp | 1395.00 | NIST | |
| Inp | 1384.40 | NIST | |
| Inp | 1371.00 | NIST | |
| Inp | 1390.00 | NIST | |
| Inp | 1370.00 | NIST | |
| Inp | 1391.00 | NIST | |
| I | [1774.00; 1857.00] |
|
|
| I | 1806.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1814.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1830.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1830.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1787.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1837.00 | NIST | |
| I | 1800.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1831.00 | NIST | |
| I | 1798.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1804.00 | NIST | |
| I | 1821.00 | NIST | |
| I | 1824.00 | NIST | |
| I | 1840.00 | NIST | |
| I | 1800.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1827.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1788.00 | NIST | |
| I | 1822.00 | NIST | |
| I | 1840.00 | NIST | |
| I | 1803.00 | NIST | |
| I | 1811.00 | NIST | |
| I | 1802.00 | NIST | |
| I | 1813.00 | NIST | |
| I | 1835.00 | NIST | |
| I | Outlier 1777.00 | NIST | |
| I | 1821.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1842.00 | NIST | |
| I | 1840.00 | NIST | |
| I | 1796.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1822.00 | NIST | |
| I | 1827.00 | NIST | |
| I | 1798.00 | NIST | |
| I | 1788.00 | NIST | |
| I | 1799.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1815.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1821.00 | NIST | |
| I | 1799.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1815.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1850.00 | NIST | |
| I | 1802.00 | NIST | |
| I | 1852.00 | NIST | |
| I | 1851.00 | NIST | |
| I | 1837.00 | NIST | |
| I | 1811.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1805.00 | NIST | |
| I | 1822.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1826.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1820.00 | NIST | |
| I | 1842.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1789.00 | NIST | |
| I | 1811.00 | NIST | |
| I | Outlier 1783.00 | NIST | |
| I | 1845.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1797.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1836.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1789.00 | NIST | |
| I | 1813.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1842.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1845.00 | NIST | |
| I | 1807.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1821.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1824.00 | NIST | |
| I | 1809.00 | NIST | |
| I | 1811.00 | NIST | |
| I | 1820.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1824.00 | NIST | |
| I | 1823.00 | NIST | |
| I | Outlier 1857.00 | NIST | |
| I | 1827.00 | NIST | |
| I | 1790.00 | NIST | |
| I | Outlier 1857.00 | NIST | |
| I | 1790.00 | NIST | |
| I | 1790.00 | NIST | |
| I | 1816.00 | NIST | |
| I | 1792.00 | NIST | |
| I | 1792.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1835.00 | NIST | |
| I | 1831.00 | NIST | |
| I | 1839.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1830.00 | NIST | |
| I | 1841.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1802.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1802.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1789.00 | NIST | |
| I | 1829.00 | NIST | |
| I | 1801.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1806.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1788.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1798.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1810.00 | NIST | |
| I | 1819.00 | NIST | |
| I | 1842.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1832.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | Outlier 1783.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1815.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1820.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1835.00 | NIST | |
| I | 1838.00 | NIST | |
| I | 1838.00 | NIST | |
| I | Outlier 1774.00 | NIST | |
| I | 1817.00 | NIST | |
| I | 1795.00 | NIST | |
| I | 1795.00 | NIST | |
| I | 1822.00 | NIST | |
| I | 1828.00 | NIST | |
| I | 1834.00 | NIST | |
| I | 1809.00 | NIST | |
| I | 1823.00 | NIST | |
| I | 1834.00 | NIST | |
| I | Outlier 1783.00 | NIST | |
| I | 1836.00 | NIST | |
| I | 1813.00 | NIST | |
| I | 1825.00 | NIST | |
| I | 1821.00 | NIST | |
| I | 1820.00 | NIST | |
| I | 1824.00 | NIST | |
| I | Outlier 1857.00 | NIST | |
| I | 1792.00 | NIST |
Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [417.12; 505.11] | J/mol×K | [582.94; 804.13] |
|
| Cp,gas | 417.12 | J/mol×K | 582.94 | Joback Calculated Property |
| Cp,gas | 433.84 | J/mol×K | 619.80 | Joback Calculated Property |
| Cp,gas | 449.57 | J/mol×K | 656.67 | Joback Calculated Property |
| Cp,gas | 464.42 | J/mol×K | 693.53 | Joback Calculated Property |
| Cp,gas | 478.54 | J/mol×K | 730.40 | Joback Calculated Property |
| Cp,gas | 492.06 | J/mol×K | 767.26 | Joback Calculated Property |
| Cp,gas | 505.11 | J/mol×K | 804.13 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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