Chemical Properties of .beta.,.beta.-Carotene (CAS 7235-40-7)

.beta.,.beta.-Carotene

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InChI
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChI Key
OENHQHLEOONYIE-JLTXGRSLSA-N
Formula
C40H56
SMILES
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
Molecular Weight1
536.87
CAS
7235-40-7
Other Names
  • (all-E)-1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene)
  • 1,1'-(3,7,12,16-Tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis(2,6,6-trimethylcyclohexene), (all E)-
  • BetaVit
  • Betacarotene
  • C.I. 75130
  • C.I. Food Orange 5
  • Carotaben
  • Carotene, «beta»
  • Cyclohexene, 1,1'-(3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17-octadecanonaene-1,18-diyl)bis[2,6,6-trimethyl-, (all-E)-
  • Food Orange 5
  • KPMK
  • Karotin
  • Lucaratin
  • NSC 62794
  • Natural yellow 26
  • Provatene
  • Provitamin A
  • Serlabo
  • Solatene
  • Zlut prirodni 26
  • all-E-«beta»-Carotene
  • all-trans-«beta»-Carotene
  • beta,beta-Carotene
  • trans-«beta»-Carotene
  • «beta»,«beta»-Carotene
  • «beta»-Carotene, all-trans-
Sources

Physical Properties

Property Value Unit Source
Δf 1033.02 kJ/mol Joback Calculated Property
Δfgas 355.69 kJ/mol Joback Calculated Property
Δfus 67.90 kJ/mol Joback Calculated Property
Δvap 106.36 kJ/mol Joback Calculated Property
IE 6.50 eV NIST
logPoct/wat 12.606 Crippen Calculated Property
Pc 607.26 kPa Joback Calculated Property
Tboil 1209.38 K Joback Calculated Property
Tc 1480.86 K Joback Calculated Property
Tfus 553.16 K Joback Calculated Property
Vc 1.933 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1963.97 J/mol×K 1209.38 Joback Calculated Property
ΔfusH 56.00 kJ/mol 456.0 NIST

Molecular Descriptors

Joback and Reid Groups
=C< 4
=C< (ring) 4
=CH- 14
>C< (ring) 2
-CH3 10
-CH2- (ring) 6

Similar Compounds

B-Ionene. Retinal, 9-cis-. Retinal. Retinol. Retinol, acetate. Retinoic acid, methyl ester. Cyclohexene, 2-ethenyl-1,3,3-trimethyl-. 2-Propenal, 3-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. 3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. «beta»-Ionone isomer # 2. trans-«beta»-Ionone. 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-. Retinyl butanoate. .alpha.-Pyrovetivene. 1-Penten-3-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-.

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