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5205-10-7
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Basic Information
CAS No.: 5205-10-7
Name: PRENYL-HEPTANOATE
Molecular Structure:
Molecular Structure of 5205-10-7 (PRENYL-HEPTANOATE)
Formula: C12H22O2
Molecular Weight: 198.305
Synonyms: Heptanoicacid, 3-methyl-2-butenyl ester (7CI,8CI,9CI);2-Buten-1-ol, 3-methyl-,heptanoate (8CI);Heptanoic acid, 3-methyl-2-butenyl ester;
EINECS: 225-997-1
Density: 0.887 g/cm3
Boiling Point: 255.2 °C at 760 mmHg
Flash Point: 86 °C
PSA: 40.13000
LogP: 2.28910
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Specification

The Heptanoic acid,3-methyl-2-buten-1-yl ester, with the CAS registry number 5205-10-7, is also known as Heptanoic acid, 3-methyl-2-butenyl ester. This chemical's molecular formula is C12H22O2 and molecular weight is 198.3019. What's more, its systematic name is 3-Methylbut-2-en-1-yl heptanoate.

Physical properties about Heptanoic acid,3-methyl-2-buten-1-yl ester are: (1)ACD/LogP: 4.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.73; (4)ACD/LogD (pH 7.4): 4.73; (5)ACD/BCF (pH 5.5): 2300.3; (6)ACD/BCF (pH 7.4): 2300.3; (7)ACD/KOC (pH 5.5): 8870.77; (8)ACD/KOC (pH 7.4): 8870.77; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 59.31 cm3; (15)Molar Volume: 223.5 cm3; (16)Polarizability: 23.51×10-24 cm3; (17)Surface Tension: 28.7 dyne/cm; (18)Density: 0.887 g/cm3; (19)Flash Point: 86 °C; (20)Enthalpy of Vaporization: 49.26 kJ/mol; (21)Boiling Point: 255.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0166 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC/C=C(/C)C)CCCCCC
(2)InChI: InChI=1/C12H22O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h9H,4-8,10H2,1-3H3
(3)InChIKey: KRSMRYMDTIADOD-UHFFFAOYAR