Chemical Properties of (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid (CAS 16203-25-1)

(3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid

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InChI
InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)
InChI Key
IJGMVUXEZUEDJR-UHFFFAOYSA-N
Formula
C15H22O2
SMILES
C=C1C2CCC(C(=O)O)C23CCC(C3)C1(C)C
Molecular Weight1
234.33
CAS
16203-25-1
Other Names
  • (+)-Zizanoic acid
  • 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
  • 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-
  • 1H-3a«alpha»,6-Methanoazulene-3-carboxylic acid, 2,3«beta»,4,5,6«beta»,7,8,8a«alpha»-octahydro-7,7-dimethyl-8-methylene-
  • Khusenic acid
  • Vetivenic acid
  • Zizanoic acid
  • [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylic acid
Sources

Physical Properties

Property Value Unit Source
Δf -5.59 kJ/mol Joback Calculated Property
Δfgas -337.62 kJ/mol Joback Calculated Property
Δfus 18.89 kJ/mol Joback Calculated Property
Δvap 69.73 kJ/mol Joback Calculated Property
logPoct/wat 3.480 Crippen Calculated Property
Pc 2450.74 kPa Joback Calculated Property
Tboil 707.71 K Joback Calculated Property
Tc 921.86 K Joback Calculated Property
Tfus 469.34 K Joback Calculated Property
Vc 0.734 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 596.02 J/mol×K 707.71 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>C=O (nonring) 1
-OH (alcohol) 1
=C< (ring) 1
>C< (ring) 2
-CH3 2
>CH- (ring) 3
=CH2 1
-CH2- (ring) 5

Similar Compounds

Khusimyl acid. Prezizanoic acid. 2-epi-Prezizanoic acid. Methyl 2-epi-ziza-6(13)-en-12-oate. methyl [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-octahydro-7,7-dimethyl-8-methylene-1H-3a,6-methanoazulene-3-carboxylate. GA12 aldehyde, Me-TMS. (+)-Gymnomitr-3(15)-en-12-oic acid. Valerianol (Khusunol). Khusimol. ((3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulen-3-yl)methanol. (4«beta»)-kaur-16-en-18-oic acid. 4a«alpha»,4b«beta»-Gibbane-1«alpha»,10«beta»-dicarboxylic acid, 1,4a-dimethyl-8-methylene-, dimethyl ester. Zizanal. GA24 methyl ester. [14C4]GA24 methyl ester.

Find more compounds similar to (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid.

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