Basic information
- CAS
65416-24-2- Standard SMILES
CC=CC(=O)OCc1ccccc1- InChIKey
NCPTYZLUYHXITE-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Overview
2-Butenoic acid, phenylmethyl ester has been reported in Carica papaya with data available.
Names & identifiers
- Preferred name
- 2-Butenoic acid, phenylmethyl ester
- IUPAC
- benzyl but-2-enoate
- English name
- Benzyl crotonate
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
2-Butenoic acid, phenylmethyl esterBenzyl but-2-enoateDTXSID0070318RefChem:86003DTXCID404461265416-24-2Benzyl 2-butenoateSCHEMBL1070426SCHEMBL23850230NCPTYZLUYHXITE-UHFFFAOYSA-NWCA33871NS00022630
Show more names
Benzyl (E)-but-2-enoateAi3-04112Einecs 265-764-1Benzyl crotonate(E)-benzyl but-2-enoate(E)-benzyl but-2-enoate(WXC06615)2-butenoic acid, phenyimethylesterbenzyl crotonate(benzyl 2-butenoate
Database identifiers
- CAS
65416-24-2- PubChem CID
- 97885
- DTXSID
DTXSID0070318- EC Number
- 265-764-1
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 179
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- 112 °C · 112 °C (decomp)
- Boiling point
- 121 · 121-122 °C(Press: 10 Torr)
- Density
- 1.041 g/cm3 · 1.0410 g/cm3
- FLAVIS Number
- 9.314 · 09.314 | Benzyl crotonate
- Odor
- 10 % · at 10.00 % in dipropylene glycol. warm herbal spicy
- Odor Type
- herbal
- LogP
- 2.617 · 2.617 (est)
- FDA UNII
- 3 KVS651 · IIG3KVS651
- EPA Substance Registry System
- 2 · 2-Butenoic acid, phenylmethyl ester (65416-24-2)
- 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.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory Information
Chemical: 2-Butenoic acid, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Butenoic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, phenylmethyl ester: INACTIVE
Applications
UsesThis ester is one of many esters of unsaturated acids to become of perfumery interest within the past decade or so. The warm, herbal notes are particularly interesting because they display such versatility that the perfumer soon will find himself using these esters in Rose, Lavender, Ambre, Oriental, Fougere, etc. and in the reconstruction of essential oils, all because these esters lend "natural" notes and warmth to the composition.
Preparation methods
PreparationBy direct esterification of Crotonic acid with Benzylalcohol under azeotropic conditions.
Suppliers8 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
赛纳斯特化学（欢迎点击联系）021-60343070
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司
Related reactions
3 records
Compound notes
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