Basic information
- CAS
68922-07-6- Standard SMILES
CC=CC(=O)OCCCc1ccccc1- InChIKey
OSJGHGHIAYUYSS-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 3-Phenyl propyl crotonate
- IUPAC
- 3-phenylpropyl but-2-enoate
- English name
- Phenyl-3-propyl-crotonate
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
3-phenyl propyl crotonateSCHEMBL4950931SCHEMBL19715251OSJGHGHIAYUYSS-UHFFFAOYSA-NNS00036759Ai3-06192Einecs 272-979-4Phenyl-3-propyl-crotonate3-phenylpropyl 2-butenoate2-Butenoic acid, 3-phenylpropyl ester
Database identifiers
- CAS
68922-07-6- PubChem CID
- 97880
- DTXSID
DTXSID4071849
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 309.5 · 309.5±21.0 °C(Predicted)
- Density
- 1.011 · 1.011±0.06 g/cm3(Predicted)
- LogP
- 3.862 · 3.862 (est)
- FDA UNII
- 3872 TTU5P · K3872TTU5P
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-phenylpropyl ester (68922-07-6)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Suppliers2 total
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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