Basic information
- CAS
102-19-2- Standard SMILES
CC(C)CCOC(=O)Cc1ccccc1- InChIKey
QWBQBUWZZBUFHN-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067982
Overview
3-Methylbutyl phenylacetate is a member of benzenes.
Names & identifiers
- Preferred name
- Isoamyl phenylacetate
- IUPAC
- 3-methylbutyl 2-phenylacetate
- English name
- Isopentyl phenylacetate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
Isoamyl phenylacetate102-19-2Isopentyl phenylacetateBenzeneacetic acid, 3-methylbutyl ester3-Methylbutyl phenylacetate3-methylbutyl 2-phenylacetateIsoamyl alpha-toluateFEMA No. 2081isoamyl phenyl acetateNSC 60582UNII-E5RHQ50DDCE5RHQ50DDC
Show more names
isopentylAMYL PHENYL ACETATEMETHYL BUTYL PHENYL ACETATEPHENYLACETIC ACID ISOAMYL ESTERISOAMYL-PHENYLACETATIsopentylphenylacetat
EINECS 203-012-6BRN 1951778iso-Amyl phenylacetateAI3-36555NSC-60582DTXSID2044501FEMA 2081ISOAMYL PHENYLACETATE [FHFI]
Database identifiers
- CAS
102-19-2- PubChem CID
- 7600
- DTXSID
DTXSID2044501- ChEBI
CHEBI:191542- UNII
- E5RHQ50DDC
- EC Number
- 203-012-6
- Nikkaji
- J2.847I
Properties
Computed structural properties
- XLogP
- 3.6
- 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
- 181
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Isoamyl phenylacetate) -> IFRA transparency List
LogP3.870
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.975-0.981
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
1 mL in 1 mL 95% ethanol (in ethanol)
Boiling Point
268.00 °C. @ 760.00 mm Hg
268 °C
Refractive Index1.483-1.490
Physical Description
Liquid
Colourless liquid; sweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans
Physicochemical properties
- Boiling point
- 268 °C · 268 °C(lit.)
- Density
- 0.98 · 0.98
- vapor pressure
- 0.907 Pa · 0.907Pa at 25℃
- refractive index
- 20 · n20/D 1.485(lit.)
- FEMA
- 2081 · 2081 | ISOAMYL PHENYLACETATE
- FLAVIS Number
- 9.789 · 09.789 | 3-Methylbutyl phenylacetate
- Flash point
- 230 °F · >230 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet honey cocoa balsam chocolate castoreum animal
- Odor Type
- chocolate
- Water Solubility
- 63.049 mg/L · 63.049mg/L at 25℃
- JECFA Number
- 1014 · 1014
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
- InChIKey
- QWBQBUWZZBUFHN-UHFFFAOYSA-N
- SMILES
- CC(C)CCOC(=O)Cc1ccccc1
- LogP
- 4.08 at · 4.08 at 25℃
- CAS DataBase Reference
- 102 · 102-19-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ISOAMYL PHENYLACETATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 RHQ50DDC · E5RHQ50DDC
- NIST Chemistry Reference
- Acetic acid, phenyl-, isopentyl ester(102-19-2)
- EPA Substance Registry System
- 3 · Benzeneacetic acid, 3-methylbutyl ester (102-19-2)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P362+P364-P332+P313
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 2 · 2
- RTECS
- 2945000 · AJ2945000
- TSCA
- TSCA listed
- HS Code
- 2915.9 · 2915.90.2000
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Skin Irrit. 2
- REACH Registrations
- Active
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 97.1% (1598 of 1646) of all reports.
Not Classified
Aggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetic acid, 3-methylbutyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17466
Benzeneacetic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetic acid, 3-methylbutyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ2945000
- hs_code
- 2915.90.2000
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P362+P364-P332+P313
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2021: 162 lb
Consumer UsesFragrance
Household ProductsInformation on 4 consumer products that contain Isopentyl phenylacetateââ¬Â¨ in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetic acid, 3-methylbutyl ester: ACTIVE
Applications
DescriptionIsoamyl phenylacetate has a sweet, pleasant odor reminiscent of cocoa with a slight birch-tar undertone. May be prepared by esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2S04.
OccurrenceReported found in peppermint oil.
UsesUsed in Carnation and other perfume compositions for its sweetness, fruity, almost rosy notes, delicate floralness and good performance in talcum and other functional products. Finds extensive use in flavor compositions for imitation Butter, Chocolate, Cocoa, Honey, Licorice, Peach, etc. With traces of Castoreum, il introduces interesting effects in Cocoa, and Anethole gives naturalness to Licorice flavoring. Due to its high boiling point, it performs excellently in baked goods.
Preparation methods
PreparationBy esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2SO4
Upstream & downstream products
Upstream raw materials
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]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北成丰化工有限公司13125175253 · [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）王 19352250998 13160238781 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [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]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [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]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
吉良化学21-62165282 · [email protected]
上海泰坦科技股份有限公司4006009262 13023226327 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
武汉卡诺斯科技有限公司153-37111468 15337111468 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
武汉贝乐叶生物医药科技有限公司18086118078 · [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]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
上海珈得尔化学技术有限公司13564435016 13564435016 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
启源（广东）医药化工有限公司18026564465 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
上海源叶生物科技有限公司18916372613 · [email protected]
Additional notes
DefinitionChEBI: 3-Methylbutyl phenylacetate is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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