Basic information
- Standard SMILES
CCCC(=O)OCCc1ccccc1- InChIKey
WFNDDSQUKATKNX-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
Phenethyl butyrate is the butanoate ester of 2-phenylethanol. It has a role as a metabolite. It is functionally related to a 2-phenylethanol.
Names & identifiers
- Preferred name
- Phenethyl butyrate
- IUPAC
- 2-phenylethyl butanoate
- English name
- Phenethyl butyrate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Phenethyl butyrate103-52-62-Phenylethyl butanoatePhenylethyl butyrateButanoic acid, 2-phenylethyl ester2-Phenethyl butanoateBenzylcarbinyl butyratePhenethyl butanoate2-Phenylethyl butyrateBUTYRIC ACID, PHENETHYL ESTERbeta-Phenethyl n-butanoateFEMA No. 2861
Show more names
2-Phenethyl butyrateFEMA 2861Phenethylbutyrat2-phenethylbutanoate
DTXSID6047604beta-Phenylethyl butyrateMFCD00048718.beta.-Phenylethyl butyrate02E08ZN98RNSC-1271NSC-406207Phenethyl butyrate (natural)
Database identifiers
- CAS
103-52-6- PubChem CID
- 7658
- DTXSID
DTXSID6047604- ChEMBL
CHEMBL3187974- ChEBI
CHEBI:87413- UNII
- 02E08ZN98R
- EC Number
- 203-119-8
- Nikkaji
- J77.613K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Phenethyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.991-0.994
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
238.00 °C. @ 760.00 mm Hg
238 °C
Refractive Index1.487-1.493
Physical DescriptionColourless liquid; warm, floral and fruity odour
Physicochemical properties
- Boiling point
- 260 °C · 260 °C (lit.)
- Density
- 0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
- vapor pressure
- 11.45 Pa · 11.45Pa at 25℃
- refractive index
- 20 · n20/D 1.49(lit.)
- FEMA
- 2861 · 2861 | PHENETHYL BUTYRATE
- FLAVIS Number
- 9.168 · 09.168 | Phenethyl butyrate
- Flash point
- 230 °F · >230 °F
- Specific Gravity
- 0.994 · 0.994
- Odor
- 100 % · at 100.00 %. musty sweet floral yeast strawberry
- Odor Type
- floral
- biological source
- synthetic
- Water Solubility
- 1.159 g/L · 1.159g/L at 30℃
- JECFA Number
- 991 · 991
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
- InChIKey
- WFNDDSQUKATKNX-UHFFFAOYSA-N
- SMILES
- CCCC(=O)OCCc1ccccc1
- LogP
- 2.49 at · 2.49 at 25℃
- CAS DataBase Reference
- 103 · 103-52-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- PHENETHYL BUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 E08ZN98R · 02E08ZN98R
- NIST Chemistry Reference
- 2 · 2-Phenylethyl butyrate(103-52-6)
- EPA Substance Registry System
- 2 · Butanoic acid, 2-phenylethyl ester (103-52-6)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- PPE
- Eyeshields, Gloves
- WGK Germany
- 2 · 2
- RTECS
- 5956200 · ET5956200
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (1538 of 1538) of all reports.
Not Classified
Aggregated GHS information provided per 1538 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Phenethyl butyrate (EC: 203-119-8)
Butanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 2-phenylethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET5956200
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 2-phenylethyl ester: ACTIVE
Applications
OccurrenceReported found in passion fruit, grapes, strawberry, peppermint oil, mint, beer, cognac, rum, sherry, white wine, yellow passion fruit juice, apple brandy, mountain papaya, lamb’s lettuce, Scotch spearmint oil, Camembert cheese, blue cheese, cider, wine and mango.
Usesflavors and fragrances
Preparation methods
PreparationBy esterification of phenylethyl alcohol with n-butyric acid.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
湖北兴琰新材料科技有限公司13129948835 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
武汉市皇臻生物化工有限公司13795480948 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
广东大小化工有限公司1866-171603 18666171603 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
石镓生物化学（湖北省）有限责任公司18162762717 18162692717 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
康迪斯化工（湖北）有限公司13125172151 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
青岛海智微元生物科技有限公司18317699790 18317699790 · [email protected]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
上海谱振生物科技有限公司4001650900 13817534909 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
上海玻尔化学试剂有限公司19102157732 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
韶关新润合生物科技有限公司19022763608 19022763608 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北鑫杰成化工科技有限公司18008658050 18008658050 · [email protected]
武汉市承天精细化工有限公司18164098996 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
Additional notes
DefinitionChEBI: The butanoate ester of 2-phenylethanol.
Related reactions
0 records
No reaction records under the current filter.
Linked notes
Loading…