Basic information
- CAS
103-28-6- Standard SMILES
CC(C)C(=O)OCc1ccccc1- InChIKey
UIKJRDSCEYGECG-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- Benzyl isobutyrate
- IUPAC
- benzyl 2-methylpropanoate
- English name
- Benzyl isobutyrate
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
Benzyl isobutyrate103-28-6Benzyl 2-methylpropanoatePhenylmethyl 2-methylpropanoateBenzyl isobutanoatePropanoic acid, 2-methyl-, phenylmethyl esterISOBUTYRIC ACID, BENZYL ESTERBenzyl 2-methylpropionateBenzyl 2-methyl propionateBenzylester kyseliny isomaselneFEMA No. 2141MFCD00048315
Show more names
FEMA 2141BenzylisobutyratIsobutyric acid bBenzylIsobutyrate>Benzyl isobutyrate, 98+%Benzyl isobutyrate, ≥97%
DTXSID6047602P98PE45V9MNSC-46112NSC-406201WLN: 1Y1 & VO1RBenzyl isobutyrate (natural)EINECS 203-095-9NSC 406201
Database identifiers
- CAS
103-28-6- PubChem CID
- 7646
- DTXSID
DTXSID6047602- ChEMBL
CHEMBL3561355- ChEBI
CHEBI:173823- UNII
- P98PE45V9M
- EC Number
- 203-095-9
- Nikkaji
- J36.998E
Properties
Computed structural properties
- XLogP
- 3
- 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
- 157
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.000-1.006
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water and glycerin, soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
229.00 to 230.00 °C. @ 760.00 mm Hg
229 °C
Refractive Index1.488-1.492
Physical Description
Liquid
colourless liquid with a fresh, fruity-floral odour
Physicochemical properties
- Boiling point
- 238 °C · 238 °C(lit.)
- Density
- 1.003 g/mL · 1.003 g/mL at 25 °C(lit.)
- vapor pressure
- 5.7 Pa · 5.7Pa at 25℃
- FEMA
- 2141 · 2141 | BENZYL ISOBUTYRATE
- refractive index
- 20 · n20/D 1.49(lit.)
- FLAVIS Number
- 9.426 · 09.426 | Benzyl isobutyrate
- Flash point
- 138 °F · 138 °F
- storage temp.
- Store at room temperature, keep dry and cool
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. jasmin oily fruity sweet rose tropical
- Odor Type
- floral
- biological source
- synthetic
- Viscosity
- 16.79 mm2/s · 16.79mm2/s
- Water Solubility
- 989.48 mg/L · 989.48mg/L at 25℃
- JECFA Number
- 844 · 844
- BRN
- 1869299 · 1869299
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C11H14O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- InChIKey
- UIKJRDSCEYGECG-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)OCc1ccccc1
- LogP
- 2.99 at · 2.99 at 25℃
- CAS DataBase Reference
- 103 · 103-28-6(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- BENZYL ISOBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 98 PE45V9M · P98PE45V9M
- NIST Chemistry Reference
- 2 · Propanoic acid, 2-methyl-, phenylmethyl ester(103-28-6)
- EPA Substance Registry System
- 2 · Propanoic acid, 2-methyl-, phenylmethyl ester (103-28-6)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 303 · H303
- Precautionary statements
- 270 · P270-P301+P312-P403-P501c
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16-24/25
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 1 · 1
- RTECS
- 4550000 · NQ4550000
- TSCA
- TSCA listed
- HS Code
- 29156000 · 29156000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Toxicity
- 50 in · The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.
Not Classified
Aggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591
Propanoic acid, 2-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- NQ4550000
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29156000
- Toxicity
- The acute oral LD50 in rats was found to be 2850 mg/kg. The acute dermal LD50 was reported to be > 5 ml/kg in the rabbit
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-24/25
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H303
- REACH Registrations
- Inactive
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P270-P301+P312-P403-P501c
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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
General Manufacturing InformationPropanoic acid, 2-methyl-, phenylmethyl ester: ACTIVE
Applications
OccurrenceReported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.
UsesUseful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.
Preparation methods
PreparationMay be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [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153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）19352250998 · [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]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
广东百科试剂有限公司13532366769 13686183698 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Syntechem Co.,Ltd[email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [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]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
广东大小化工有限公司1866-171603 18666171603 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
泰安嘉岳生物化工有限公司15318151873 13561760680 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [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]
南兴化工（江苏）有限公司0512-66387035 18662433356 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
安阳鸿蒙新材料有限公司19588588067 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
上海源叶生物科技有限公司13636370518 · [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]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
河北贞佳新材料有限公司0319-5925599 13315915972
BOC Sciences[email protected]
南京百安迈生物医药科技有限公司18066080842 13952020641 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
Additional notes
DefinitionChEBI: Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Related reactions
2 records
Compound notes
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