3-Methylbutyric-2,2-D2 acid supplier

Name
3-METHYLBUTYRIC-2,2-D2 ACID
EINECS
CAS No. 95927-02-9
Article Data2
CAS DataBase
Density 0.982 g/cm³
Solubility
Melting Point
Formula C₅H₈D₂O₂
Boiling Point 175.295 °C at 760 mmHg
Molecular Weight 104.117
Flash Point 73.402 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-methyl(2,2-2H2)butanoic acid;butanoic-2,2-d2 acid, 3-methyl-;3-Methylbutyric-2,2-d2 Acid;
PSA 37.30000
LogP 1.11710

3-Methylbutyric-2,2-D2 acid Specification

The 3-Methylbutyric-2,2-D2 acid, with the cas registry number 95927-02-9, has the systematic name of 3-methyl(2,2-2H2)butanoic acid. And the molecular formula of the chemical is C₅H₈D₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.418; (14)Molar Refractivity: 26.736 cm³; (15)Molar Volume: 106.072 cm³; (16)Polarizability: 10.599×10^-24cm³; (17)Surface Tension: 30.985 dyne/cm; (18)Density: 0.982 g/cm³; (19)Flash Point: 73.402 °C; (20)Enthalpy of Vaporization: 45.387 kJ/mol; (21)Boiling Point: 175.295 °C at 760 mmHg; (22)Vapour Pressure: 0.554 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])(C(=O)O)C(C)C
(2)InChI: InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i3D2
(3)InChIKey: GWYFCOCPABKNJV-SMZGMGDZEK

Product Name

3-METHYLBUTYRIC-2,2-D2 ACID

3-Methylbutyric-2,2-D2 acid Specification

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