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89-49-6

Basic Information
CAS No.: 89-49-6
Name: ISOPULEGYL ACETATE
Article Data: 6
Molecular Structure:
Molecular Structure of 89-49-6 (ISOPULEGYL ACETATE)
Formula: C12H20O2
Molecular Weight: 196.29
Synonyms: Cyclohexanol,5-methyl-2-(1-methylethenyl)-, acetate (9CI);p-Menth-8-en-3-ol, acetate (8CI);
EINECS: 260-820-1
Density: 0.94g/cm3
Boiling Point: 248 °C at 760 mmHg
Flash Point: 85.6 °C
Safety: 24/25
PSA: 26.30000
LogP: 2.93040
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Specification

The Cyclohexanol,5-methyl-2-(1-methylethenyl)-, 1-acetate, with CAS registry number 89-49-6, has the systematic name of 5-methyl-2-(prop-1-en-2-yl)cyclohexyl acetate. This chemical is a kind of clear colourless liquid. When use this chemical, avoid contact with skin and eyes. And the chemical formula of this chemical is C12H20O2. This chemical can be used as flavorant and cosmetic spicery.

Physical properties of Cyclohexanol,5-methyl-2-(1-methylethenyl)-, 1-acetate: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.458; (8)Molar Refractivity: 56.89 cm3; (9)Molar Volume: 208.4 cm3; (10)Polarizability: 22.55×10-24cm3; (11)Surface Tension: 29.5 dyne/cm; (12)Density: 0.94 g/cm3; (13)Flash Point: 85.6 °C; (14)Enthalpy of Vaporization: 48.52 kJ/mol; (15)Boiling Point: 248 °C at 760 mmHg; (16)Vapour Pressure: 0.0248 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1C(\C(=C)C)CCC(C1)C)C
(2)InChI: InChI=1/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
(3)InChIKey: HLHIVJRLODSUCI-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
(5)Std. InChIKey: HLHIVJRLODSUCI-UHFFFAOYSA-N