Basic information
- CAS
24817-51-4- Standard SMILES
CCC(C)C(=O)OCCc1ccccc1- InChIKey
KVKKTLBBYFABAZ-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Overview
phenethyl 2-methylbutyrate has been reported in Mentha spicata and Mentha longifolia with data available.
Names & identifiers
- Preferred name
- Phenylethyl 2-methylbutyrate
- IUPAC
- 2-phenylethyl 2-methylbutanoate
- English name
- FEMA 3632
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
24817-51-4Phenethyl 2-methylbutyrate2-Phenylethyl 2-methylbutanoateButanoic acid, 2-methyl-, 2-phenylethyl esterPhenylethyl 2-methylbutyrateButyric acid, 2-methyl-, phenethyl esterFEMA No. 3632DTXSID20475674D2I5SJ45QDTXCID0027567RefChem:860578246-476-5
Show more names
ANATOLYLrose butanoateexyl octanoateFEMA 3632 USP/EP/BPPhenethyl2-Methylbutanoate2-Methylbutyric acid esterPHENYLETHYL-2-METHYLBUTYRATPHENYLETHYL-2-METHYLBUTYRATE
phenethyl 2-methylbutanoate2-Phenylethyl 2-methylbutyratePhenylethyl 2-methylbutanoateBenzylcarbinyl 2-methylbutyrateFEMA 3632beta-Phenethyl alpha-methylbutanoatebeta-Phenylethyl alpha-methylbutanoateMFCD00061557
Database identifiers
- CAS
24817-51-4- PubChem CID
- 520148
- DTXSID
DTXSID2047567- ChEMBL
CHEMBL3183389- UNII
- 4D2I5SJ45Q
- EC Number
- 246-476-5
- Nikkaji
- J185.965J
Properties
Computed structural properties
- XLogP
- 3.5
- 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
FragrancesFragrance Ingredient (Phenylethyl 2-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.974-0.980
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
136.00 °C. @ 30.00 mm Hg
230 °C
Refractive Index1.481-1.489
Physical DescriptionColourless liquid; sweet floral fruity odour with a warm, oily-herbaceous undertone
Physicochemical properties
- Boiling point
- 305.14 °C · 305.14°C (rough estimate)
- Density
- 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.486(lit.)
- FEMA
- 3632 · 3632 | PHENYLETHYL 2-METHYLBUTYRATE
- FLAVIS Number
- 9.538 · 09.538 | Phenethyl 2-methylbutyrate
- Flash point
- 230 °F · >230 °F
- solubility
- Practically insoluble in water, soluble in alcohol and oils
- Odor
- Sweet, floral-fruity odor with a warm, oily-herbaceous undertone.
- Odor Type
- floral
- biological source
- synthetic
- JECFA Number
- 993 · 993
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
- InChIKey
- KVKKTLBBYFABAZ-UHFFFAOYSA-N
- SMILES
- C(OCCC1=CC=CC=C1)(=O)C(C)CC
- LogP
- 3.71 · 3.71
- Substances Added to Food (formerly EAFUS)
- 2 · PHENETHYL 2-METHYLBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 D2I5SJ45Q · 4D2I5SJ45Q
- EPA Substance Registry System
- 2 · 2-Phenylethyl 2-methylbutyrate (24817-51-4)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- PPE
- Eyeshields, Gloves
- WGK Germany
- 2 · 2
- RTECS
- 7902510 · EK7902510
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 50 orl-rat: · LD50 orl-rat: >5 g/kg FCTOD7 26,399,88
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% (262 of 262) of all reports.
Not Classified
Aggregated GHS information provided per 262 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-methyl-, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 2-methyl-, 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-methyl-, 2-phenylethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK7902510
- Toxicity
- LD50 orl-rat: >5 g/kg FCTOD7 26,399,88
- Storage Class
- 10 - Combustible liquids
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 2-methyl-, 2-phenylethyl ester: ACTIVE
Applications
OccurrenceReported found in mint.
UsesFEMA 3632 has found some use in flavor compositions, mainly in imitation Peppermint, which is still a very difficult problem in spite of intense and very fruitful research into that oil.
Preparation methods
PreparationBy esterification of phenethyl alcohol with α-methylbutyric acid.
Upstream & downstream products
Upstream raw materials
Suppliers48 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [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）王 19352250998 13160238781 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [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]
安徽进博香料有限公司15102127101 15556562013 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
武汉克米克生物医药技术有限公司027-13163388153 13163388153 · [email protected]
BOC Sciences[email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
湖北东曹化学科技有限公司027-83238443 13343438265 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
陕西缔都医药化工有限公司029-88380327 17691182729 · [email protected]
Nanjing Dolon Biotechnology Co.,Ltd.18905173768 · [email protected]
海蔚化学86-21-51086038 · [email protected]
爆牛贸易重庆有限公司+86-023-6139-8061 +86-86-13650506873 · [email protected]
Wuxi Rejoys chemical Technology Co., Ltd.0510-86103381 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
ANHUI BYERSEN BIOTECH CO. LTD+8617355064950 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
河南香多实业有限公司+86-15981848961 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
Henan Allgreen Chemical Co.,LTD+86-37155567971 +86-13633837469 · [email protected]
河南香多实业有限公司0371-1598184-8961; 15981848961;18638673268 · [email protected]
天门恒昌化工有限公司027-59322316 15172518801 · [email protected]
Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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