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121311-78-2

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Basic Information
CAS No.: 121311-78-2
Name: HEXANEDIOIC-3,3,4,4-D4 ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 121311-78-2 (HEXANEDIOIC-3,3,4,4-D4 ACID)
Formula: C6H6D4O4
Molecular Weight: 150.111
Synonyms: (3, 3, 4, 4-2H4)Hexanedioic acid;
Density: 1.285 g/cm3
Boiling Point: 338.539 °C at 760 mmHg
Flash Point: 172.745 °C
PSA: 74.60000
LogP: 0.71600
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Specification

The Hexanedioic-3, 3, 4, 4-d4 acid (9CI), with the CAS registry number of 121311-78-2, is also known as Hexanedioic-3 3, 4, 4-d4 Acid. This chemical's molecular formula is C6H6D4O4 and molecular weight is 150.17. What's more, its systematic name is called (3, 3, 4, 4-2H4)Hexanedioic acid.

Physical properties about Hexanedioic-3, 3, 4, 4-d4 acid (9CI) are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 74.6 Å2; (10)Index of Refraction: 1.476; (11)Molar Refractivity: 32.975 cm3; (12)Molar Volume: 116.827 cm3; (13)Surface Tension: 52.486 dyne/cm; (14)Density: 1.285 g/cm3; (15)Flash Point: 172.745 °C; (16)Enthalpy of Vaporization: 63.952 kJ/mol; (17)Boiling Point: 338.539 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]C([2H])(CC(=O)O)C([2H])([2H])CC(=O)O
(2) InChI: InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/i1D2,2D2
(3) InChIKey: WNLRTRBMVRJNCN-LNLMKGTHED