Chemical Properties of 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)- (CAS 14901-07-6)

3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

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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
14901-07-6
Other Names
  • 4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
  • «beta»-Ionone
  • «beta»-Cyclocitrylideneacetone
  • Ionone, «beta»-
  • 4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
  • 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • 4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
  • 4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
  • NSC 402758
  • 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one («beta»-ionone)
  • «beta»-Ionene
  • 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

Physical Properties

Property Value Unit Source
Δcliquid -7760.50 ± 2.80 kJ/mol NIST
Δf 39.54 kJ/mol Joback Calculated Property
Δfgas -202.61 kJ/mol Joback Calculated Property
Δfliquid -213.40 ± 2.80 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 [1486.00; 1496.00]   Show Hide
Inp 1488.40 NIST
Inp 1486.00 NIST
Inp 1493.00 NIST
Inp 1496.00 NIST
Inp 1493.00 NIST
Inp 1489.00 NIST
Inp 1486.00 NIST
Inp 1493.00 NIST
I [1964.00; 1986.00]   Show Hide
I 1964.00 NIST
I 1986.00 NIST
I 1967.00 NIST
I 1975.00 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
ΔvapH 69.00 kJ/mol 312.50 NIST

Similar Compounds

trans-«beta»-Ionone. 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 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

Sources

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