Name: VALPROIC ACID RELATED COMPOUND B (50 MG) ((2RS)-2-(1-METHYLETHYL)PENTANOIC ACID) (AS)
SKU: 62391-99-5

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Basic Information

Molecular Structure:
CAS No.:	62391-99-5
Name:	VALPROIC ACID RELATED COMPOUND B (50 MG) ((2RS)-2-(1-METHYLETHYL)PENTANOIC ACID) (AS)
Article Data:	11

Formula:	C₈H₁₆O₂
Molecular Weight:	144.214
Synonyms:	2-Propan-2-ylpentanoic acid;2-(1-Methylethyl)pentanoic acid;
EINECS:	263-529-8
Density:	0.924 g/cm³
Boiling Point:	230.6 °C at 760 mmHg
Flash Point:	104.8 °C
PSA:	37.30000
LogP:	2.14330

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Specification

The 2-Isopropylvaleric acid, with the CAS registry number 62391-99-5, is also known as 2-(1-Methylethyl)pentanoic acid. Its EINECS number is 263-529-8. It belongs to the product categories of Aliphatics; Impurities; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₈H₁₆O₂ and molecular weight is 144.21. What's more, its IUPAC name is 2-Propan-2-ylpentanoic acid.

Physical properties of 2-Isopropylvaleric acid are: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): -0.09; (5)ACD/BCF (pH 5.5): 7.36; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 84.41; (8)ACD/KOC (pH 7.4): 1.34; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 40.59 cm³; (15)Molar Volume: 155.9 cm³; (16)Polarizability: 16.09×10^-24 cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.924 g/cm³; (19)Flash Point: 104.8 °C; (20)Enthalpy of Vaporization: 51.47 kJ/mol; (21)Boiling Point: 230.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0231 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(C(C)C)C(=O)O
(2)InChI: InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
(3)InChIKey: ODPKTGAWWHZBOY-UHFFFAOYSA-N