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4812-29-7

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Basic Information
CAS No.: 4812-29-7
Name: 3,6-DIMETHYLOCTANOIC ACID
Molecular Structure:
Molecular Structure of 4812-29-7 (3,6-DIMETHYLOCTANOIC ACID)
Formula: C10H20O2
Molecular Weight: 172.26
Synonyms: 3,6-Dimethyloctanoicacid;3,6-Dimethylcaprylic acid;
Density: 0.911 g/cm3
Melting Point: 63-65 °C
Boiling Point: 268.1 °C at 760 mmHg
Flash Point: 123.2 °C
PSA: 37.30000
LogP: 2.92350
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Specification

The Octanoic acid,3,6-dimethyl-, with the CAS registry number 4812-29-7, is also known as 3,6-Dimethylcaprylic acid. This chemical's molecular formula is C10H20O2 and molecular weight is 172.26. What's more, its IUPAC name is 3,6-Dimethyloctanoic acid.

Physical properties of Octanoic acid,3,6-dimethyl- are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 1.03; (5)ACD/BCF (pH 5.5): 53.06; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 358.67; (8)ACD/KOC (pH 7.4): 5.78; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 49.85 cm3; (15)Molar Volume: 188.9 cm3; (16)Polarizability: 19.76×10-24 cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 0.911 g/cm3; (19)Flash Point: 123.2 °C; (20)Enthalpy of Vaporization: 55.72 kJ/mol; (21)Boiling Point: 268.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00224 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC(C)CCC(C)CC(=O)O
(2)InChI: InChI=1S/C10H20O2/c1-4-8(2)5-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
(3)InChIKey: GNEWRJUMMBRLST-UHFFFAOYSA-N