Basic information
- CAS
80866-83-7- Standard SMILES
CCCC(=O)OCC(C)c1ccccc1- InChIKey
SKLXPNZDCBPHCS-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 2-Phenylpropyl butyrate
- IUPAC
- 2-phenylpropyl butanoate
- English name
- 2-PHENYLPROPYL BUTYRATE
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
2-Phenylpropyl butyrate2-phenylpropyl butanoateHydratropyl butyrateButanoic acid, 2-phenylpropyl esterFEMA No. 2891Methylphenethyl butyrate, beta-EINECS 279-587-2UNII-38G1J8241Q38G1J8241QSKLXPNZDCBPHCS-UHFFFAOYSA-DTXSID708685982-PHENYLPROPYL BUTYRATE [FHFI]
Show more names
FEMA 28912-Phenyl-1-propyl butyrate2-Phenyl-1-propanol butyrate2-PHENYLPROPYL BUTYRATE 98+%butanoicacid,2-phenylpropylesterButyric acid 2-phenylpropyl ester
RefChem:891032-Phenylpropyl n-butyrateDTXCID70816690(+-)-2-PHENYLPROPYL BUTYRATEalpha-Phenylpropyl alcohol butyric ester2-PHENYLPROPYL BUTYRATE, (+-)-279-587-2InChI=1/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
Database identifiers
- CAS
80866-83-7- PubChem CID
- 576263
- DTXSID
DTXSID70868598- UNII
- 38G1J8241Q
- EC Number
- 279-587-2
- Nikkaji
- J149.941F
Properties
Computed structural properties
- XLogP
- 3.2
- 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
- 183
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.988-0.994
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Slightly soluble in water
Soluble (in ethanol)
Boiling Point
268.00 to 272.00 °C. @ 760.00 mm Hg
268-272 °C
Refractive Index1.485-1.491
Physical DescriptionColourless liquid; Sweet, fruity, rum, apricot aroma
Physicochemical properties
- Boiling point
- 277 ℃ · 277℃
- Density
- 0.991 g/mL · 0.991 g/mL at 25 °C(lit.)
- FEMA
- 2891 · 2891 | 2-PHENYLPROPYL BUTYRATE
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 Classification
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 2-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- safety_code
- 24/25
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
Uses2-Phenylpropyl butyrate is sometimes used in floral or woody-floral perfume compositions as a modifier or as a “’new”’ note. It iinds also some use in flavor compositions of the heavy-fruity type, e. g. Peach and Mango, usually in concentrations as low as 1 to 2 ppm in the finished product.
Preparation methods
PreparationBy esterification of the alcohol with n-butyric acid.
Suppliers12 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
吉良化学21-62165282 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
BOC Sciences[email protected]
河南威梯希化工科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…