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| CAS No.: | 67749-11-5 |
|---|---|
| Name: | hexadecyl 2,2-dimethyloctanoate |
| Molecular Structure: | |
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| Formula: | C26H52O2 |
| Molecular Weight: | 396.78 |
| Density: | 0.86g/cm3 |
| Boiling Point: | 424.7°Cat760mmHg |
| Flash Point: | 226.2°C |
| Safety: | A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. |
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Chemistry
Product Name: Hexadecyl neodecanoate (CAS NO.67749-11-5)
Molecular Formula: C26H52O2
Molecular Weight: 396.78g/mol
Mol File: 67749-11-5.mol
Boiling point: 424.7 °C at 760 mmHg
Flash Point: 226.2 °C
Density: 0.86 g/cm3
Surface Tension: 30.7 dyne/cm
Enthalpy of Vaporization: 67.92 kJ/mol
Vapour Pressure: 2.03E-07 mmHg at 25°C
XLogP3-AA: 11.8
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Hexadecyl neodecanoate (CAS NO.67749-11-5):
IUPAC Name: hexadecyl 2,2-dimethyloctanoate
Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)C(C)(C)CCCCCC
InChI: InChI=1S/C26H52O2/c1-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-28-25(27)26(3,4)23-21-10-8-6-2/h5-24H2,1-4H3
InChIKey: NKVQUYDKWMXNNW-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | skn-rat 100 mg/24H MLD | CTOIDG Cosmetics and Toiletries. 94 (8)(1979),41. | ||
| 2. | skn-rbt 100 mg/24H MOD | CTOIDG Cosmetics and Toiletries. 94 (8)(1979),41. | ||
| 3. | skn-gpg 100 mg/24H MOD | CTOIDG Cosmetics and Toiletries. 94 (8)(1979),41. |
Safety Profile
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Hexadecyl neodecanoate , its CAS NO. is 67749-11-5, the synonyms are Hexanate D ; Octanoic acid, 2,2-dimethyl-, hexadecyl ester ; Neodecanoic acid, hexadecyl ester .