Basic information
- CAS
5454-11-5- Standard SMILES
CCCCCCC(=O)OCCc1ccccc1- InChIKey
YMPDQHXHLKFWNN-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Names & identifiers
- Preferred name
- Heptanoic acid, 2-phenylethyl ester
- IUPAC
- 2-phenylethyl heptanoate
- English name
- PHENYLETHYL-HEPTANOATE
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33
Names & synonyms
2-Phenylethyl heptanoate5454-11-5phenethyl heptanoatePhenylethyl heptylateHeptanoic acid, 2-phenylethyl esterDTXSID9063904EINECS 226-701-3NSC 23063RefChem:783691DTXCID8041741226-701-3Phenylethyl heptanoate
Show more names
PHENYLETHYL-HEPTANOATEHeptanoic acid phenethyl esterenanthic acid 2-phenylethyl ester
NSC-23063Phenylethyl n-heptanoate2-Phenylethyl heptanoate #Phenethyl alcohol, heptanoate8WU2547VZASCHEMBL4353439SCHEMBL8894252NSC23063
Database identifiers
- CAS
5454-11-5- PubChem CID
- 79552
- DTXSID
DTXSID9063904- UNII
- 8WU2547VZA
- EC Number
- 226-701-3
- Nikkaji
- J155.070E
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Odor
- 100 % · at 100.00 %. floral rose apricot
- Odor Type
- floral
- LogP
- 4.846 · 4.846 (est)
- EPA Substance Registry System
- 2 · 2-Phenylethyl heptanoate (5454-11-5)
- 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: Heptanoic acid, 2-phenylethyl ester
Heptanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanoic acid, 2-phenylethyl ester: INACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers4 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
吉良化学21-62165282 · [email protected]
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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