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Name |
Benzylacetone |
EINECS | 219-847-4 |
CAS No. | 2550-26-7 | Density | 0.972 g/cm3 |
PSA | 17.07000 | LogP | 2.20820 |
Solubility | practically insoluble in water | Melting Point |
-13oC |
Formula | C10H12O | Boiling Point | 233.5 °C at 760 mmHg |
Molecular Weight | 148.205 | Flash Point | 98.3 °C |
Transport Information | N/A | Appearance | clear colorless to pale yellowish liquid |
Safety | 37 | Risk Codes | 38 |
Molecular Structure | Hazard Symbols | ||
Synonyms |
1-Phenyl-3-butanone;2-Phenylethyl methyl ketone;4-Phenyl-2-butanone; |
Article Data | 922 |
Molecule structure of Benzylacetone (CAS NO.2550-26-7):
IUPAC Name: 4-Phenylbutan-2-one
Molecular Weight: 148.20168 g/mol
Molecular Formula: C10H12O
Density: 0.972 g/cm3
Boiling Point: 233.5 °C at 760 mmHg
Flash Point: 98.3 °C
Index of Refraction: 1.503
Molar Refractivity: 45.09 cm3
Molar Volume: 152.3 cm3
Surface Tension: 34.1 dyne/cm
Enthalpy of Vaporization: 47.02 kJ/mol
Vapour Pressure: 0.0557 mmHg at 25 °C
Water Solubility: practically insoluble
XLogP3-AA: 1.8
H-Bond Acceptor: 1
Rotatable Bond Count: 3
Tautomer Count: 3
Exact Mass: 148.088815
MonoIsotopic Mass: 148.088815
Topological Polar Surface Area: 17.1
Heavy Atom Count: 11
Canonical SMILES: CC(=O)CCC1=CC=CC=C1
InChI: InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N
EINECS: 219-847-4
Product Categories: Pharmaceutical Intermediates
Benzylacetone (CAS NO.2550-26-7) can be used as an attractant for melon flies (Bactrocera cucurbitae), in perfume and an odorant for soap.
Benzylacetone can be prepared by the hydrogenation of benzylideneacetone.
1. | skn-rbt 500 mg/24H SEV | FCTOD7 Food and Chemical Toxicology. 21 (1983),647. | ||
2. | eye-rbt 2000 ppm | FCTOD7 Food and Chemical Toxicology. 21 (1983),647. | ||
3. | orl-rat LD50:3200 mg/kg | FCTOD7 Food and Chemical Toxicology. 21 (1983),647. | ||
4. | orl-mus LD50:1590 mg/kg | YHTPAD Yaoxue Tongbao. Bulletin of Pharmacology. 15 (5)(1980),7. | ||
5. | ipr-mus LD50:583 mg/kg | YHTPAD Yaoxue Tongbao. Bulletin of Pharmacology. 15 (5)(1980),7. | ||
6. | skn-rbt LD50:>5 g/kg | FCTOD7 Food and Chemical Toxicology. 21 (1983),647. |
Reported in EPA TSCA Inventory.
Hazard Codes: Xi
Risk Statements: 38
R38:Irritating to skin.
Safety Statements: 37
S37:Wear suitable gloves.
WGK Germany: 1
RTECS: EL9600000
HS Code: 29143900
Moderately toxic by ingestion and intraperitoneal routes. An eye and severe skin irritant. Flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
DOT Classification: 3; Label: Flammable Liquid
Benzylacetone (CAS NO.2550-26-7) is also named as 1-Phenyl-3-butanone ; 4-07-00-00713 (Beilstein Handbook Reference) ; 4-Phenylbutan-2-one ; AI3-15123 ; BRN 1907123 ; Methyl 2-phenylethyl ketone ; Methyl phenethyl ketone ; Methyl phenylethyl ketone ; NSC 44829 ; NSC 813 ; Phenethyl methyl ketone ; beta-Phenylethyl methyl ketone . Benzylacetone (CAS NO.2550-26-7) is clear colorless to pale yellowish liquid with a sweet, flowery smell.