-
Name
4-heptadecylidene-3-hexadecyloxetan-2-one
- EINECS 233-347-3
- CAS No. 10126-68-8
- Article Data6
- CAS DataBase
- Density 0.9 g/cm3
- Solubility
- Melting Point 62-63 °C
- Formula C36H68O2
- Boiling Point 627.2 °C at 760 mmHg
- Molecular Weight 532.935
- Flash Point 262.6 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Eicosenoicacid, 2-hexadecyl-3-hydroxy-, b-lactone (6CI);4-Heptadecylidene-3-hexadecyl-2-oxetanone;Aquapel 291;Cetylketenedimer;Hexadecylketene dimer;Newpel 1000;Palmitylketene dimer;
- PSA 26.30000
- LogP 12.78610
2-Oxetanone,4-heptadecylidene-3-hexadecyl- Specification
The 2-Oxetanone,4-heptadecylidene-3-hexadecyl-, with the CAS registry number 10126-68-8 and EINECS registry number 233-347-3, has the systematic name of 4-heptadecylidene-3-hexadecyl-oxetan-2-one. And the molecular formula of this chemical is C36H68O2.
The physical properties of 2-Oxetanone,4-heptadecylidene-3-hexadecyl- are as following: (1)ACD/LogP: 17.22; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 17.22; (4)ACD/LogD (pH 7.4): 17.22; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 30; (8)Polar Surface Area: 26.3 Å2; (9)Index of Refraction: 1.486; (10)Molar Refractivity: 170.13 cm3; (11)Molar Volume: 591.9 cm3; (12)Polarizability: 67.44×10-24cm3; (13)Surface Tension: 36 dyne/cm; (14)Density: 0.9 g/cm3; (15)Flash Point: 262.6 °C; (16)Enthalpy of Vaporization: 92.82 kJ/mol; (17)Boiling Point: 627.2 °C at 760 mmHg; (18)Vapour Pressure: 1.21E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1OC(=CCCCCCCCCCCCCCCCC)C1CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
(3)InChIKey: NGDLSKPZMOTRTR-UHFFFAOYAS
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