Chemical Properties of trans-«beta»-Ionone (CAS 79-77-6)

trans-«beta»-Ionone

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InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
InChI Key
PSQYTAPXSHCGMF-BQYQJAHWSA-N
Formula
C13H20O
SMILES
CC(=O)C=CC1=C(C)CCCC1(C)C
Molecular Weight1
192.30
CAS
79-77-6
Other Names
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
  • (E)-«beta»-Ionone
  • 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • «beta»-E-Ionone
  • [E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
  • «beta»-Ionone
  • «beta»-lonone
  • (E)-4-(2,6,6-Trimethylcyclohexen-1-yl)-3-buten-2-one
  • (3E)-4-(2,6,6-trimethylcyclohex-1-enyl)-3-buten-2-one (dihydro-«beta»-ionone)

Physical Properties

Property Value Unit Source
Δcliquid -7712.40 ± 3.50 kJ/mol NIST
Δf 39.54 kJ/mol Joback Calculated Property
Δfgas -202.61 kJ/mol Joback Calculated Property
Δfliquid -261.50 ± 3.50 kJ/mol NIST
Δfus 17.21 kJ/mol Joback Calculated Property
Δvap 52.13 kJ/mol Joback Calculated Property
log10WS -3.90 Crippen Calculated Property
logPoct/wat 3.658 Crippen Calculated Property
McVol 176.140 ml/mol McGowan Calculated Property
Pc 2278.41 kPa Joback Calculated Property
Inp [1436.00; 1516.00]   Show Hide
Inp 1462.00 NIST
Inp 1467.00 NIST
Inp 1472.00 NIST
Inp 1474.00 NIST
Inp 1470.10 NIST
Inp 1469.00 NIST
Inp 1469.00 NIST
Inp 1458.00 NIST
Inp 1477.00 NIST
Inp 1477.00 NIST
Inp 1488.00 NIST
Inp 1500.00 NIST
Inp 1500.00 NIST
Inp 1490.00 NIST
Inp 1485.00 NIST
Inp 1475.00 NIST
Inp 1500.00 NIST
Inp 1503.00 NIST
Inp 1469.00 NIST
Inp 1489.00 NIST
Inp 1485.00 NIST
Inp 1469.00 NIST
Inp 1459.00 NIST
Inp 1462.00 NIST
Inp 1467.00 NIST
Inp 1469.00 NIST
Inp 1498.00 NIST
Inp 1454.00 NIST
Inp 1455.00 NIST
Inp 1470.00 NIST
Inp 1470.00 NIST
Inp 1489.00 NIST
Inp 1496.00 NIST
Inp 1463.00 NIST
Inp 1485.00 NIST
Inp 1494.00 NIST
Inp 1484.00 NIST
Inp 1482.00 NIST
Inp 1485.00 NIST
Inp 1485.00 NIST
Inp 1491.00 NIST
Inp 1484.00 NIST
Inp 1475.00 NIST
Inp 1482.00 NIST
Inp 1484.00 NIST
Inp 1482.00 NIST
Inp 1500.00 NIST
Inp 1486.00 NIST
Inp 1486.00 NIST
Inp 1486.00 NIST
Inp 1484.00 NIST
Inp 1462.00 NIST
Inp 1488.00 NIST
Inp 1483.90 NIST
Inp 1488.90 NIST
Inp 1493.00 NIST
Inp 1482.00 NIST
Inp 1483.00 NIST
Inp 1488.00 NIST
Inp 1491.00 NIST
Inp 1489.00 NIST
Inp 1485.00 NIST
Inp 1486.00 NIST
Inp 1485.00 NIST
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Inp 1485.00 NIST
Inp 1460.00 NIST
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Inp 1486.00 NIST
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Inp 1494.00 NIST
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Inp 1485.00 NIST
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Inp 1483.00 NIST
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Inp 1485.00 NIST
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Inp 1470.00 NIST
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Inp 1486.00 NIST
Inp 1488.00 NIST
Inp 1473.00 NIST
Inp 1470.00 NIST
Inp 1493.00 NIST
Inp 1484.00 NIST
Inp Outlier 1442.00 NIST
Inp 1482.00 NIST
Inp 1482.00 NIST
Inp 1485.00 NIST
Inp 1467.00 NIST
Inp 1494.00 NIST
Inp 1495.00 NIST
Inp 1479.00 NIST
Inp Outlier 1453.00 NIST
Inp 1460.00 NIST
Inp 1484.00 NIST
Inp 1482.00 NIST
Inp 1464.00 NIST
Inp 1470.00 NIST
Inp Outlier 1452.90 NIST
Inp 1458.40 NIST
Inp 1469.00 NIST
Inp 1460.00 NIST
Inp 1460.00 NIST
Inp 1459.60 NIST
Inp 1457.50 NIST
Inp 1470.00 NIST
Inp 1480.40 NIST
Inp 1461.30 NIST
Inp 1468.30 NIST
Inp 1472.65 NIST
Inp 1498.00 NIST
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Inp 1490.00 NIST
Inp Outlier 1452.00 NIST
Inp 1496.00 NIST
Inp 1484.00 NIST
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Inp 1479.00 NIST
Inp Outlier 1442.00 NIST
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Inp 1492.00 NIST
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Inp 1496.00 NIST
Inp 1500.00 NIST
Inp 1480.00 NIST
Inp 1486.00 NIST
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Inp 1456.00 NIST
Inp 1483.00 NIST
Inp 1485.00 NIST
Inp 1464.00 NIST
Inp 1486.00 NIST
Inp 1491.00 NIST
Inp 1486.00 NIST
Inp 1487.00 NIST
Inp 1492.00 NIST
Inp 1481.00 NIST
Inp 1462.00 NIST
Inp 1494.00 NIST
Inp 1485.00 NIST
Inp 1489.00 NIST
Inp 1487.00 NIST
Inp 1485.00 NIST
Inp 1484.00 NIST
Inp 1461.00 NIST
Inp 1470.00 NIST
Inp 1497.00 NIST
Inp 1466.00 NIST
Inp 1472.00 NIST
Inp 1489.00 NIST
Inp 1491.00 NIST
Inp 1467.00 NIST
Inp 1481.00 NIST
Inp 1493.00 NIST
Inp 1480.00 NIST
Inp 1491.00 NIST
Inp 1482.00 NIST
Inp 1482.00 NIST
Inp 1469.00 NIST
Inp 1487.00 NIST
Inp 1489.00 NIST
Inp 1486.00 NIST
Inp 1483.30 NIST
Inp 1487.00 NIST
Inp 1487.00 NIST
Inp 1461.00 NIST
Inp 1492.00 NIST
Inp 1490.00 NIST
Inp 1464.00 NIST
Inp 1485.00 NIST
Inp 1490.00 NIST
Inp 1485.00 NIST
Inp 1488.00 NIST
Inp 1488.00 NIST
Inp 1480.00 NIST
Inp 1481.00 NIST
Inp 1498.00 NIST
Inp 1485.00 NIST
Inp 1487.00 NIST
Inp 1462.00 NIST
Inp 1469.00 NIST
Inp 1478.00 NIST
Inp 1491.00 NIST
Inp 1491.00 NIST
Inp 1470.00 NIST
Inp 1481.00 NIST
Inp 1475.00 NIST
Inp 1475.00 NIST
Inp 1485.00 NIST
Inp 1480.00 NIST
Inp 1487.00 NIST
Inp 1485.00 NIST
Inp 1466.00 NIST
Inp 1473.00 NIST
Inp 1486.00 NIST
Inp 1462.00 NIST
Inp 1485.00 NIST
Inp 1467.00 NIST
Inp 1466.00 NIST
Inp 1481.00 NIST
Inp 1460.00 NIST
Inp 1484.00 NIST
Inp 1484.00 NIST
Inp 1461.00 NIST
Inp 1466.00 NIST
Inp 1485.00 NIST
Inp 1484.00 NIST
Inp 1465.00 NIST
Inp 1484.00 NIST
Inp 1466.00 NIST
Inp 1495.00 NIST
Inp 1495.00 NIST
Inp 1461.00 NIST
Inp 1469.00 NIST
Inp 1489.00 NIST
Inp 1466.00 NIST
Inp 1484.00 NIST
Inp 1467.00 NIST
Inp 1502.00 NIST
Inp 1484.00 NIST
Inp 1471.00 NIST
Inp 1454.00 NIST
Inp 1462.00 NIST
Inp 1458.00 NIST
Inp 1462.00 NIST
Inp 1462.00 NIST
Inp 1464.00 NIST
Inp 1482.00 NIST
Inp 1474.00 NIST
Inp 1464.00 NIST
Inp 1470.00 NIST
Inp 1462.00 NIST
Inp 1462.00 NIST
Inp 1462.00 NIST
Inp 1465.00 NIST
Inp 1464.00 NIST
Inp 1463.00 NIST
Inp Outlier 1452.00 NIST
Inp 1463.60 NIST
Inp 1463.50 NIST
Inp 1467.70 NIST
Inp 1462.00 NIST
Inp 1465.00 NIST
Inp 1463.00 NIST
Inp 1460.00 NIST
Inp 1478.00 NIST
Inp 1490.00 NIST
Inp 1460.00 NIST
Inp 1490.00 NIST
Inp 1497.00 NIST
Inp 1486.00 NIST
Inp 1489.00 NIST
Inp 1505.00 NIST
Inp Outlier 1506.00 NIST
Inp 1505.00 NIST
Inp 1489.00 NIST
Inp 1489.00 NIST
Inp 1486.00 NIST
Inp 1491.00 NIST
Inp 1474.00 NIST
Inp 1490.00 NIST
Inp 1487.00 NIST
Inp 1482.00 NIST
Inp 1485.00 NIST
Inp 1465.00 NIST
Inp 1484.00 NIST
Inp 1485.00 NIST
Inp 1485.00 NIST
Inp 1485.00 NIST
Inp 1488.00 NIST
Inp 1459.00 NIST
Inp 1476.00 NIST
Inp 1462.00 NIST
Inp 1491.00 NIST
Inp Outlier 1436.00 NIST
Inp 1471.00 NIST
Inp 1486.00 NIST
Inp 1480.00 NIST
Inp 1483.00 NIST
Inp 1489.00 NIST
Inp 1489.00 NIST
Inp 1485.00 NIST
Inp 1486.00 NIST
Inp 1497.00 NIST
Inp 1489.00 NIST
Inp 1490.00 NIST
Inp 1482.00 NIST
Inp 1487.00 NIST
Inp 1489.00 NIST
Inp 1491.00 NIST
Inp 1489.00 NIST
Inp 1494.00 NIST
Inp 1496.00 NIST
Inp 1498.00 NIST
Inp 1499.00 NIST
Inp Outlier 1513.00 NIST
Inp Outlier 1516.00 NIST
Inp 1489.00 NIST
Inp 1472.00 NIST
Inp 1496.00 NIST
Inp 1489.00 NIST
Inp 1497.00 NIST
Inp 1474.00 NIST
Inp 1497.00 NIST
Inp 1489.00 NIST
Inp 1491.00 NIST
Inp 1471.00 NIST
Inp 1466.00 NIST
Inp 1462.00 NIST
Inp 1474.00 NIST
Inp 1477.00 NIST
Inp 1490.00 NIST
Inp 1469.00 NIST
Inp 1462.00 NIST
Inp 1498.00 NIST
Inp 1484.00 NIST
Inp 1492.00 NIST
I [1889.00; 1978.00]   Show Hide
I 1924.00 NIST
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I 1954.00 NIST
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I 1956.00 NIST
I 1912.00 NIST
I 1931.00 NIST
I 1932.20 NIST
I 1932.30 NIST
I 1931.00 NIST
I 1938.00 NIST
I 1948.00 NIST
I 1948.00 NIST
I 1929.00 NIST
I 1936.00 NIST
I 1937.00 NIST
I 1938.00 NIST
I 1954.00 NIST
I 1928.00 NIST
I 1923.20 NIST
I 1948.90 NIST
I 1911.00 NIST
I 1910.00 NIST
I 1940.00 NIST
I 1941.00 NIST
I 1914.00 NIST
I 1948.00 NIST
I 1897.00 NIST
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I 1933.00 NIST
I 1922.00 NIST
I 1938.00 NIST
I 1958.00 NIST
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I 1933.00 NIST
I Outlier 1889.00 NIST
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I 1947.00 NIST
I 1936.00 NIST
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I 1926.00 NIST
I 1937.00 NIST
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I 1915.00 NIST
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I 1936.00 NIST
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I 1954.00 NIST
I 1952.00 NIST
I 1952.00 NIST
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I 1957.00 NIST
I 1943.00 NIST
I Outlier 1889.00 NIST
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I Outlier 1889.00 NIST
I Outlier 1889.00 NIST
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I 1920.00 NIST
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I 1957.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1955.00 NIST
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I 1950.00 NIST
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I 1942.00 NIST
I 1921.00 NIST
I 1924.00 NIST
I 1922.00 NIST
I 1958.00 NIST
I 1933.00 NIST
I 1930.00 NIST
I 1958.00 NIST
I 1950.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1913.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1933.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1957.00 NIST
I 1920.00 NIST
I 1920.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1958.00 NIST
I 1957.00 NIST
I 1944.00 NIST
I 1942.00 NIST
I 1936.00 NIST
I 1952.00 NIST
I 1936.00 NIST
I 1919.00 NIST
I 1918.00 NIST
I 1909.00 NIST
I 1922.00 NIST
I 1924.00 NIST
I 1920.00 NIST
Tboil 583.78 K Joback Calculated Property
Tc 802.88 K Joback Calculated Property
Tfus 338.20 K Joback Calculated Property
Vc 0.666 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [437.25; 531.49] J/mol×K [583.78; 802.88] Show Hide
Cp,gas 437.25 J/mol×K 583.78 Joback Calculated Property
Cp,gas 455.12 J/mol×K 620.30 Joback Calculated Property
Cp,gas 471.95 J/mol×K 656.81 Joback Calculated Property
Cp,gas 487.87 J/mol×K 693.33 Joback Calculated Property
Cp,gas 503.02 J/mol×K 729.85 Joback Calculated Property
Cp,gas 517.51 J/mol×K 766.36 Joback Calculated Property
Cp,gas 531.49 J/mol×K 802.88 Joback Calculated Property
Cp,liquid 388.40 J/mol×K 313.60 NIST
ΔvapH 49.60 ± 1.10 kJ/mol 407.50 NIST

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboilr 400.20 K 1.60 NIST

Similar Compounds

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 1-Penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-. 2-Propenal, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. Allyl ionone. «alpha»-Isoamylionone. 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-methyl-1-buten-3-one. Cyclohexene, 2-ethenyl-1,3,3-trimethyl-. 2-Cyclohexen-1-one, 2,4,4-trimethyl-3-(3-oxo-1-butenyl)-, (E)-. B-Ionene. «beta» Carotene. Retinal, 9-cis-. Retinal. 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 13-nor-Eudesma-4,6-dien-11-one.

Find more compounds similar to trans-«beta»-Ionone.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.

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