Butanoic acid,3,3-dimethyl-,butyl ester supplier

Name
butyl 3,3-dimethylbutyrate
EINECS 286-321-9
CAS No. 85204-26-8
Article Data4
CAS DataBase
Density 0.873 g/cm³
Solubility
Melting Point
Formula C₁₀H₂₀O₂
Boiling Point 184.2 °C at 760 mmHg
Molecular Weight 172.268
Flash Point 64.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,3-Dimethylbutanoic acid butyl ester;Butyl 3,3-dimethylbutanoate;Butyl 3,3-dimethylbutyrate;
PSA 26.30000
LogP 2.76590

Butanoic acid,3,3-dimethyl-,butyl ester Specification

The Butanoic acid,3,3-dimethyl-,butyl ester, with the CAS registry number of 85204-26-8, is also known as 3,3-Dimethylbutanoic acid butyl ester. Its EINECS registry number is 286-321-9. The molecular formula of this chemical is C₁₀H₂₀O₂ and its molecular weight is 172.2646. What's more, its IUPAC name is Butyl 3,3-dimethylbutanoate.

Physical properties about Butanoic acid,3,3-dimethyl-,butyl ester are: (1)ACD/LogP: 3.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.53; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 283.98; (6)ACD/BCF (pH 7.4): 283.98; (7)ACD/KOC (pH 5.5): 1984.59; (8)ACD/KOC (pH 7.4): 1984.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 50.11 cm³; (15)Molar Volume: 197.1 cm³; (16)Polarizability: 19.86×10^-24 cm³; (17)Surface Tension: 27.1 dyne/cm; (18)Density: 0.873 g/cm³; (19)Flash Point: 64.7 °C; (20)Enthalpy of Vaporization: 42.05 kJ/mol; (21)Boiling Point: 184.2 °C at 760 mmHg; (22)Vapour Pressure: 0.74 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCCC)CC(C)(C)C
(2) InChI: InChI=1/C10H20O2/c1-5-6-7-12-9(11)8-10(2,3)4/h5-8H2,1-4H3
(3) InChIKey: GXSOWLLSDPRKOM-UHFFFAOYAZ

Product Name

butyl 3,3-dimethylbutyrate

Butanoic acid,3,3-dimethyl-,butyl ester Specification

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