Chemical Properties of Cinerin i (CAS 25402-06-6)

Cinerin i

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InChI
InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-
InChI Key
FMTFEIJHMMQUJI-FPLPWBNLSA-N
Formula
C20H28O3
SMILES
CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
Molecular Weight1
316.43
CAS
25402-06-6
Other Names
  • 3-(but-2-enyl)-2-methyl-4-oxocyclopent-2-enyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
  • 3-[2-Butenyl]-2-methyl-4-oxo-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R-(1«alpha»(S*(Z)),3«beta»))-
  • Chrysanthemummonocarboxilic acid, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester
  • Chrysanthemummonocarboxylic acid, cinerolone ester
  • Cinerin
  • Cinerolone, chrysanthemummonocarboxylic acid ester
  • Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-3-(2Z)-2-butenyl-2-methyl-4-oxo-2-cyclopenten-1-yl ester, (1R,3R)-
  • Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 3-(2-butenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»]]-
  • Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 2-(2-butenyl)-4-hydroxy-3-methyl-2-cyclopenten-1-one
  • Pyrethrin (Cinerin I)
Sources

Physical Properties

Property Value Unit Source
Δf -0.01 kJ/mol Joback Calculated Property
Δfgas -471.30 kJ/mol Joback Calculated Property
Δfus 37.30 kJ/mol Joback Calculated Property
Δvap 73.53 kJ/mol Joback Calculated Property
logPoct/wat 4.39 Crippen Calculated Property
Pc 1420.78 kPa Joback Calculated Property
Tboil 831.35 K Joback Calculated Property
Tc 1053.34 K Joback Calculated Property
Tfus 501.48 K Joback Calculated Property
Vc 1.03 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 853.42 J/mol×K 831.35 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
=C< 1
>C=O (nonring) 1
=C< (ring) 2
-CH2- 1
=CH- 3
-CH3 6
>C< (ring) 1
>C=O (ring) 1
>CH- (ring) 3
-CH2- (ring) 1

Similar Compounds

Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»]]-. Pyrethrin I. Allethrin, isomers 1,2. Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester. Allethrin, isomers 3,4. Bioallethrin. Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1«alpha»[S*(Z)],3«beta»(E)]]-. Pyrethrin ii. «alpha»-Santonin. 6,11-«alpha»(H)-Santonin. 6-«alpha»(H)-Santonin. Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-3,5a,9-trimethyl-, [3R-(3«alpha»,3a«beta»,5a«alpha»,9b«alpha»)]-. 8-epi-1,2-Dihydroartemisin. Guaia-1(10),11-dien-15,2-olide. 3-Acetoxyamorpha-4,7(11)-dien-8-one.

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