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72596-22-6

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Basic Information
CAS No.: 72596-22-6
Name: 1-Methyl-4-(1-methylethylidene)cyclohexyl propionate
Molecular Structure:
Molecular Structure of 72596-22-6 (1-Methyl-4-(1-methylethylidene)cyclohexyl propionate)
Formula: C13H22O2
Molecular Weight: 210.316
Synonyms: 4-Isopropylidene-1-methylcyclohexyl propionate;4-Isopropylidene-1-methylcyclohexyl propionate;cyclohexanol, 1-methyl-4-(1-methylethylidene)-, propanoate;
EINECS: 276-729-5
Density: 0.95 g/cm3
Boiling Point: 259.4 °C at 760 mmHg
Flash Point: 102.4 °C
PSA: 26.30000
LogP: 3.60870
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Specification

The 1-Methyl-4-(1-methylethylidene)cyclohexyl propionate, with the CAS registry number 72596-22-6, is also known as 4-Isopropylidene-1-methylcyclohexyl propionate. Its EINECS number is 276-729-5. This chemical's molecular formula is C13H22O2 and molecular weight is 210.31. What's more, its systematic name is 1-methyl-4-(1-methylethylidene)cyclohexyl propanoate.

Physical properties of 1-Methyl-4-(1-methylethylidene)cyclohexyl propionate are: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.48; (4)ACD/LogD (pH 7.4): 4.48; (5)ACD/BCF (pH 5.5): 1490.39; (6)ACD/BCF (pH 7.4): 1490.39; (7)ACD/KOC (pH 5.5): 6501.98; (8)ACD/KOC (pH 7.4): 6501.98; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 61.5 cm3; (15)Molar Volume: 221.3 cm3; (16)Polarizability: 24.38×10-24 cm3; (17)Surface Tension: 31.2 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 102.4 °C; (20)Enthalpy of Vaporization: 49.71 kJ/mol; (21)Boiling Point: 259.4 °C at 760 mmHg; (22)Vapour Pressure: 0.013 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OC1(CC/C(=C(/C)C)CC1)C)CC
(2)InChI: InChI=1/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h5-9H2,1-4H3
(3)InChIKey: AAGPAPGSTAMBHM-UHFFFAOYAM