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Basic Information
CAS No.: 1730-89-8
Name: (S)-(+)-4-METHYLHEXANOIC ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 1730-89-8 ((S)-(+)-4-METHYLHEXANOIC ACID)
Formula: C7H14O2
Molecular Weight: 130.187
Synonyms: Hexanoicacid, 4-methyl-, (S)-;Hexanoic acid, 4-methyl-, (S)-(+)- (8CI);(+)-4-Methylhexanoic acid;(S)-(+)-4-Methylcaproic acid;(S)-4-Methylhexanoicacid;4(S)-Methylhexanoic acid;(S)-4-Methylhexanoic acid;
Density: 0.936 g/cm3
Boiling Point: 215.253 °C at 760 mmHg
Flash Point: 102.782 °C
PSA: 37.30000
LogP: 1.89730
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Specification

The Hexanoic acid,4-methyl-, (4S)-, with the CAS registry number 1730-89-8, is also known as (S)-4-Methylhexanoic acid. This chemical's molecular formula is C7H14O2 and molecular weight is 130.1849. What's more, both its IUPAC name and systematic name are the same which is called (4S)-4-Methylhexanoic acid.

Physical properties about Hexanoic acid,4-methyl-, (4S)- are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 60; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 36.002 cm3; (15)Molar Volume: 139.085 cm3; (16)Polarizability: 14.272×10-24 cm3; (17)Surface Tension: 31.624 dyne/cm; (18)Density: 0.936 g/cm3; (19)Flash Point: 102.782 °C; (20)Enthalpy of Vaporization: 49.76 kJ/mol; (21)Boiling Point: 215.253 °C at 760 mmHg; (22)Vapour Pressure: 0.058 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC[C@@H](C)CC
(2)InChI: InChI=1/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1
(3)InChIKey: DIVCBWJKVSFZKJ-LURJTMIEBG