Cas no 10402-52-5 (2-Phenylpropyl acetate)
2-Phenylpropyl acetate structure
Product Name:2-Phenylpropyl acetate
CAS No:10402-52-5
MF:C11H14O2
MW:178.227663516998
CID:48581
Update Time:2026-05-14
2-Phenylpropyl acetate Chemical and Physical Properties
Names and Identifiers
-
- 2-Phenylpropyl acetate
- Hydratropic acetate
- beta-Methylphenethyl alcohol acetate
- 2-phenyl-1-propyl acetate
- EINECS 233-871-2
- Hydratropyl acetate
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- Inchi： 1S/C11H14O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
- InChI Key： RVPTTWAAIKMYAH-UHFFFAOYSA-N
- SMILES： C(OCC(C1C=CC=CC=1)C)(=O)C
Computed Properties
- Exact Mass: 178.09900
- Monoisotopic Mass: 178.09938
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 160
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.4
- Topological Polar Surface Area: 26.3
Experimental Properties
- Color/Form: Colorless liquid
- Density: 1.0292 (rough estimate)
- Boiling Point: 270.46°C (rough estimate)
- Flash Point: 99.1 °C
- Refractive Index: 1.5103 (estimate)
- PSA: 26.30000
- LogP: 2.35320
2-Phenylpropyl acetate Security Information
- Safety Term：Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
2-Phenylpropyl acetate Related Literature
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1. The mechanism of the rearrangement of β-acyloxyalkyl radicalsAthelstan L. J. Beckwith,C. Barry Thomas J. Chem. Soc. Perkin Trans. 2 1973 861
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2. The mechanism of the rearrangement of β-acyloxyalkyl radicalsAthelstan L. J. Beckwith,C. Barry Thomas J. Chem. Soc. Perkin Trans. 2 1973 861
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Chun-Yang Zhao,Liang-Gui Li,Qing-Rong Liu,Cheng-Xue Pan,Gui-Fa Su,Dong-Liang Mo Org. Biomol. Chem. 2016 14 6795
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Harold Kwart,D. P. Hoster Chem. Commun. (London) 1967 1155
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5. 1,3-Elimination with rearrangement during ester pyrolysis. A simple route to protoadamantene and 2,4-didehydroadamantaneJ. Boyd,K. H. Overton J. Chem. Soc. Perkin Trans. 1 1972 2533
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