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352431-36-8

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Basic Information
CAS No.: 352431-36-8
Name: HEPTANOIC-5,5,6,6-D4 ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 352431-36-8 (HEPTANOIC-5,5,6,6-D4 ACID)
Formula: C7H10D4O2
Molecular Weight: 143.084
Synonyms: (5,5,6,6-2H4)Heptanoic acid;heptanoic-5,5,6,6-d4 acid;
Density: 0.968 g/cm3
Boiling Point: 222.595 °C at 760 mmHg
Flash Point: 99.225 °C
PSA: 37.30000
LogP: 2.04140
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Specification

The Heptanoic-5,5,6,6-d4 acid (9CI), with the CAS registry number 352431-36-8, is also called (5,5,6,6-2H4)Heptanoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H10D4O2.

The characteristics of Heptanoic-5,5,6,6-d4 acid (9CI) are as followings: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.431; (4)ACD/BCF (pH 5.5): 4.643; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 62.098; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.433; (13)Molar Refractivity: 36.043 cm3; (14)Molar Volume: 138.708 cm3; (15)Polarizability: 14.289×10-24cm3; (16)Surface Tension: 32.995 dyne/cm; (17)Density: 0.968 g/cm3; (18)Flash Point: 99.225 °C; (19)Enthalpy of Vaporization: 48.521 kJ/mol; (20)Boiling Point: 222.595 °C at 760 mmHg; (21)Vapour Pressure: 0.058 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]C([2H])(C)C([2H])([2H])CCCC(=O)O
(2)InChI: InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/i2D2,3D2
(3)InChIKey: MNWFXJYAOYHMED-RRVWJQJTEB