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7416-57-1

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Basic Information
CAS No.: 7416-57-1
Name: 10-METHYLDODECANOIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 7416-57-1 (10-METHYLDODECANOIC ACID)
Formula: C13H26O2
Molecular Weight: 214.348
Synonyms: 10-Methyldodecanoic acid;
Density: 0.9 g/cm3
Boiling Point: 323.3 °C at 760 mmHg
Flash Point: 176.7 °C
PSA: 37.30000
LogP: 4.23790
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Specification

The Dodecanoic acid, 10-methyl-, with the CAS registry number 7416-57-1, is also known as 10-Methyl-dodecanoic acid. This chemical's molecular formula is C13H26O2 and molecular weight is 214.3443. What's more, its IUPAC name is 10-Methyldodecanoic acid.

Physical properties about Dodecanoic acid, 10-methyl- are: (1)ACD/LogP: 5.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.58; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 1146.25; (6)ACD/BCF (pH 7.4): 18.39; (7)ACD/KOC (pH 5.5): 3200.15; (8)ACD/KOC (pH 7.4): 51.34; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.448; (14)Molar Refractivity: 63.79 cm3; (15)Molar Volume: 238.1 cm3; (16)Polarizability: 25.29×10-24 cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 0.9 g/cm3; (19)Flash Point: 176.7 °C; (20)Enthalpy of Vaporization: 62.14 kJ/mol; (21)Boiling Point: 323.3 °C at 760 mmHg; (22)Vapour Pressure: 5.4E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCC(C)CC
(2) InChI: InChI=1/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
(3) InChIKey: YETWOCQNUTWSQA-UHFFFAOYAI