-
Name
cyclohexyl acetoacetate
- EINECS
- CAS No. 6947-02-0
- Article Data61
- CAS DataBase
- Density 1.04g/cm3
- Solubility
- Melting Point
- Formula C10H16 O3
- Boiling Point 258.2°C at 760 mmHg
- Molecular Weight 184.235
- Flash Point 107.7°C
- Transport Information
- Appearance
- Safety A poison by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Acetoaceticacid, cyclohexyl ester (6CI,7CI,8CI); Cyclohexyl 3-oxobutanoate; Cyclohexyl3-oxobutyrate; Cyclohexyl acetoacetate; NSC 57391
- PSA 43.37000
- LogP 1.84140
Cyclohexyl 3-oxobutanoate Chemical Properties
Molecule structure of Cyclohexyl 3-oxobutanoate (CAS NO.6947-02-0):
IUPAC Name: Cyclohexyl 3-oxobutanoate
Molecular Weight: 184.23224 g/mol
Molecular Formula: C10H16O3
Density: 1.04 g/cm3
Boiling Point: 258.2 °C at 760 mmHg
Flash Point: 107.7 °C
Index of Refraction: 1.459
Molar Refractivity: 48.25 cm3
Molar Volume: 176.3 cm3
Polarizability: 19.12×10-24 cm3
Surface Tension: 35.1 dyne/cm
Enthalpy of Vaporization: 49.58 kJ/mol
Vapour Pressure: 0.0139 mmHg at 25 °C
XLogP3-AA: 1.8
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 5
Exact Mass: 184.109944
MonoIsotopic Mass: 184.109944
Topological Polar Surface Area: 43.4
Heavy Atom Count: 13
Complexity: 192
Canonical SMILES: CC(=O)CC(=O)OC1CCCCC1
InChI: InChI=1S/C10H16O3/c1-8(11)7-10(12)13-9-5-3-2-4-6-9/h9H,2-7H2,1H3
InChIKey: GJOSRMAVDXJBCZ-UHFFFAOYSA-N
EINECS: 230-111-1
Classification Code of Cyclohexyl 3-oxobutanoate (CAS NO.6947-02-0): Agricultural Chemical; Insect attractant, repellent and chemosterilant
Cyclohexyl 3-oxobutanoate Toxicity Data With Reference
| 1. | orl-mus LD50:7200 µL/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26. | ||
| 2. | skn-mus LD50:>10 mL/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 93 (1948),26. |
Cyclohexyl 3-oxobutanoate Safety Profile
A poison by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
Cyclohexyl 3-oxobutanoate Specification
Cyclohexyl 3-oxobutanoate (CAS NO.6947-02-0) is also named as 4-06-00-00050 (Beilstein Handbook Reference) ; AI3-06230 ; BRN 1950710 ; Cyclohexyl acetoacetate ; Cyclohexyl acetonacetate ; Cyclohexylacetonacetate ; NSC 57391 ; Acetoacetic acid, cyclohexyl ester ; Butanoic acid, 3-oxo-, cyclohexyl ester (9CI) .
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