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| CAS No.: | 16694-30-7 |
|---|---|
| Name: | 4-Ketostearic acid |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C18H34 O3 |
| Molecular Weight: | 298.466 |
| Synonyms: | 4-Ketostearicacid; 4-Oxooctadecanoic acid |
| Density: | 0.94g/cm3 |
| Melting Point: | 97°C |
| Boiling Point: | 427.8°Cat760mmHg |
| Flash Point: | 226.7°C |
| Safety: | Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 54.37000 |
| LogP: | 5.51150 |
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Chemistry
Molecule structure of 4-Ketostearic acid (CAS NO.16694-30-7):
IUPAC Name: 4-Oxooctadecanoic acid
Molecular Weight: 298.46076 g/mol
Molecular Formula: C18H34O3
Density: 0.94 g/cm3
Boiling Point: 427.8 °C at 760 mmHg
Flash Point: 226.7 °C
Index of Refraction: 1.46
Molar Refractivity: 87.03 cm3
Molar Volume: 317.4 cm3
Polarizability: 34.5×10-24 cm3
Surface Tension: 35.5 dyne/cm
Enthalpy of Vaporization: 74.89 kJ/mol
Vapour Pressure: 1.62E-08 mmHg at 25 °C
XLogP3-AA: 6.2
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 16
Tautomer Count: 3
Exact Mass: 298.250795
MonoIsotopic Mass: 298.250795
Topological Polar Surface Area: 54.4
Heavy Atom Count: 21
Complexity: 261
Canonical SMILES: CCCCCCCCCCCCCCC(=O)CCC(=O)O
InChI: InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKey of 4-Ketostearic acid (CAS NO.16694-30-7): NARNRJNUUFXXBI-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | scu-mus TDLo:2000 mg/kg/25W-I:ETA | CNREA8 Cancer Research. 30 (1970),1037. |
Safety Profile
Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
4-Ketostearic acid (CAS NO.16694-30-7) is also named as 4-03-00-01687 (Beilstein Handbook Reference) ; 4-Oxooctadecanoic acid ; BRN 1712856 ; Octadecanoic acid, 4-oxo- (7CI,8CI,9CI) ; Stearic acid, 4-oxo- .