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97552-70-0

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Basic Information
CAS No.: 97552-70-0
Name: 1-Methyl-4-(1-methylvinyl)cyclohexyl propionate
Molecular Structure:
Molecular Structure of 97552-70-0 (1-Methyl-4-(1-methylvinyl)cyclohexyl propionate)
Formula: C13H22O2
Molecular Weight: 210.316
Synonyms: 1-methyl-4-(1-methylvinyl)cyclohexyl propionate;Propanoic acid 1-methyl-4-(1-methylethenyl)cyclohexyl ester
EINECS: 307-124-7
Density: 0.93 g/cm3
Boiling Point: 256.5 °C at 760 mmHg
Flash Point: 100.6 °C
PSA: 26.30000
LogP: 3.46460
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  • 1-Methyl-4-(1-methylvinyl)cyclohexyl propionate

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    97552-70-0

    1-Methyl-4-(1-methylvinyl)cyclohexyl propionate

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Specification

The 1-Methyl-4-(1-methylvinyl)cyclohexyl propionate is an organic compound with the formula C13H22O2. The IUPAC name of this chemical is (1-methyl-4-prop-1-en-2-ylcyclohexyl) propanoate. With the CAS registry number 97552-70-0, it is also named as Propanoic acid 1-methyl-4-(1-methylethenyl)cyclohexyl ester.

Physical properties about 1-Methyl-4-(1-methylvinyl)cyclohexyl propionate are: (1)ACD/LogP: 4.45; (2)ACD/LogD (pH 5.5): 4.45; (3)ACD/LogD (pH 7.4): 4.45; (4)ACD/BCF (pH 5.5): 1422.59; (5)ACD/BCF (pH 7.4): 1422.59; (6)ACD/KOC (pH 5.5): 6288.86; (7)ACD/KOC (pH 7.4): 6288.86; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.461; (12)Molar Refractivity: 61.57 cm3; (13)Molar Volume: 224 cm3; (14)Polarizability: 24.41×10-24cm3; (15)Surface Tension: 30.4 dyne/cm; (16)Density: 0.93 g/cm3; (17)Flash Point: 100.6 °C; (18)Enthalpy of Vaporization: 49.4 kJ/mol; (19)Boiling Point: 256.5 °C at 760 mmHg; (20)Vapour Pressure: 0.0153 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1(CCC(\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/h11H,2,5-9H2,1,3-4H3
(3)InChIKey: VKAQISLIVOJGJM-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h11H,2,5-9H2,1,3-4H3
(5)Std. InChIKey: VKAQISLIVOJGJM-UHFFFAOYSA-N