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85081-53-4

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Basic Information
CAS No.: 85081-53-4
Name: Tridecyl hydrogen 2-dodecenylsuccinate
Molecular Structure:
Molecular Structure of 85081-53-4 (Tridecyl hydrogen 2-dodecenylsuccinate)
Formula: C29H53O4
Molecular Weight: 465.7293
Synonyms: 3-Tridecoxycarbonylpentadec-5-enoate;
EINECS: 285-343-6
Boiling Point: 559.8 °C at 760 mmHg
Flash Point: 166.4 °C
PSA: 66.43000
LogP: 7.68380
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Specification

The Tridecyl hydrogen 2-dodecenylsuccinate, with the CAS registry number 85081-53-4, is also known as 3-Tridecoxycarbonylpentadec-5-enoate. Its EINECS registry number is 285-343-6. This chemical's molecular formula is C29H53O4 and molecular weight is 465.7293. What's more, its IUPAC name is called (E)-3-Tridecoxycarbonylpentadec-4-enoate.

Physical properties about Tridecyl hydrogen 2-dodecenylsuccinate are: (1) ACD/LogP: 12.06; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 10.91; (4) ACD/LogD (pH 7.4): 9.11; (5) #H bond acceptors: 4; (6) #H bond donors: 1; (7) #Freely Rotating Bonds: 26; (8) Polar Surface Area: 66.43 Å2; (9) Flash Point: 166.4 °C; (10) Enthalpy of Vaporization: 92.06 kJ/mol; (11) Boiling Point: 559.8 °C at 760 mmHg; (12) Vapour Pressure: 5.33E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)CC(CC=CCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
(2) InChI: InChI=1/C29H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-29(32)27(26-28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h20,22,27H,3-19,21,23-26H2,1-2H3,(H,30,31)/p-1
(3) InChIKey: YEEUVTPIQOIRJH-REWHXWOFAR