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7007-81-0

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Basic Information
CAS No.: 7007-81-0
Name: Trethocanic acid
Molecular Structure:
Molecular Structure of 7007-81-0 (Trethocanic acid)
Formula: C15H30O3
Molecular Weight: 258.401
Synonyms: 3-Hydroxy-3,7,11-trimethyldodecanoicacid;Trethocanic acid;3-hydroxy-3,7,11-trimethyldodecanoic acid;Dodecanoic acid, 3-hydroxy-3,7,11-trimethyl-;
Density: 0.96 g/cm3
Boiling Point: 376 °C at 760 mmHg
Flash Point: 195.4 °C
PSA: 57.53000
LogP: 3.84480
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Specification

The Dodecanoic acid,3-hydroxy-3,7,11-trimethyl-, with the CAS registry number 7007-81-0, has the systematic name and IUPAC name of 3-hydroxy-3,7,11-trimethyldodecanoic 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 C15H30O3.

The characteristics of Dodecanoic acid,3-hydroxy-3,7,11-trimethyl- are as followings: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 50.45; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 258.18; (8)ACD/KOC (pH 7.4): 4.22; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.466; (14)Molar Refractivity: 74.52 cm3; (15)Molar Volume: 269 cm3; (16)Polarizability: 29.54×10-24cm3; (17)Surface Tension: 35.6 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 195.4 °C; (20)Enthalpy of Vaporization: 72.14 kJ/mol; (21)Boiling Point: 376 °C at 760 mmHg; (22)Vapour Pressure: 3.43E-07 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CC(O)(CCCC(CCCC(C)C)C)C
(2)InChI: InChI=1/C15H30O3/c1-12(2)7-5-8-13(3)9-6-10-15(4,18)11-14(16)17/h12-13,18H,5-11H2,1-4H3,(H,16,17)
(3)InChIKey: WUYGEUSUCRMJJG-UHFFFAOYAU