CAS No.1118-47-4,4,4-DIMETHYLPENTANOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1118-47-4
Name:	4,4-DIMETHYLPENTANOIC ACID
Article Data:	32

Formula:	C₇H₁₄O₂
Molecular Weight:	130.187
Synonyms:	Valericacid, 4,4-dimethyl- (6CI,7CI,8CI);4,4-Dimethylpentanoic acid;4,4-Dimethylvaleric acid;NSC 65454;
Density:	0.938 g/cm³
Melting Point:	81.5-82 °C
Boiling Point:	207.8 °C at 760 mmHg
Flash Point:	92 °C
Hazard Symbols:	Xi
Risk Codes:	36
Safety:	26
PSA:	37.30000
LogP:	1.89730

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Specification

The Pentanoic acid,4,4-dimethyl- is an organic compound with the formula C₇H₁₄O₂. The systematic name of this chemical is 4,4-Dimethylpentanoic acid. With the CAS registry number 1118-47-4, it is also named as Neoheptanoic acid. Besides, its molecular weight is 130.18.

Physical properties about Pentanoic acid,4,4-dimethyl- are: (1)ACD/LogP: 2.01; (2)ACD/LogD (pH 5.5): 1.22; (3)ACD/LogD (pH 7.4): -0.57; (4)ACD/BCF (pH 5.5): 3.23; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 48.15; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.432; (13)Molar Refractivity: 36 cm³; (14)Molar Volume: 138.7 cm³; (15)Polarizability: 14.27×10^-24 cm³; (16)Surface Tension: 31 dyne/cm; (17)Density: 0.938 g/cm³; (18)Flash Point: 92 °C; (19)Enthalpy of Vaporization: 48.94 kJ/mol; (20)Boiling Point: 207.8 °C at 760 mmHg; (21)Vapour Pressure: 0.0889 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
(2)InChIKey: HMMSZUQCCUWXRA-UHFFFAOYAX
(3)Std. InChI: InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
(4)Std. InChIKey: HMMSZUQCCUWXRA-UHFFFAOYSA-N