Basic information
- CAS
10031-93-3- Standard SMILES
CCOC(=O)CCCc1ccccc1- InChIKey
GGFNXKFGVQQNRV-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
Ethyl 4-phenylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl 4-phenylbutanoate
- IUPAC
- ethyl 4-phenylbutanoate
- English name
- Ethyl 4-phenylbutyrate
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
Ethyl 4-phenylbutanoate10031-93-3Ethyl 4-phenylbutyrateBenzenebutanoic acid, ethyl esterEthyl 4-phenyl butyrateEthyl benzenebutanoateEthyl gamma-phenylbutyrateUNII-BU9R7P5U55FEMA No. 2453NSC-163318BU9R7P5U55NSC 163318
Show more names
ETHYL G-PHENYLBUTYRATEEthyl4-phenylbutanoateethyl 4-phenylbutanoatEthyl4-Phenylbutyrate>4-Phenylbutyric acid ethylbenzenebutanoicacid,ethylesterEthyl 4-Phenylbutyrate USP/EP/BP4-Phenylbutanoic acid ethyl ester4-Phenyl-butyric acid ethyl ester
Ethyl .gamma.-phenylbutyrateAI3-34131DTXSID90143132ETHYL 4-PHENYLBUTYRATE [FHFI]RefChem:138793DTXCID7065623Butyric acid, 4-phenyl-ethyl ester600-062-4
Database identifiers
- CAS
10031-93-3- PubChem CID
- 61452
- DTXSID
DTXSID90143132- ChEMBL
CHEMBL5193489- ChEBI
CHEBI:179907- UNII
- BU9R7P5U55
- EC Number
- 600-062-4
- Nikkaji
- J81.451B
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
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.986-0.992
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
275.00 to 276.00 °C. @ 760.00 mm Hg
141-144 °C (12 mm Hg)
Refractive Index1.489-1.495
Physical DescriptionColourless slightly oily liquid; Fruity, floral aroma
Physicochemical properties
- Boiling point
- 100 °C/1mmHg · 100°C/1mmHg(lit.)
- Density
- 1.001 g/cm3 · 1.001 g/cm3
- refractive index
- 1.491 to · 1.4910 to 1.4950
- FEMA
- 2453 · 2453 | ETHYL 4-PHENYLBUTYRATE
- FLAVIS Number
- 9.728 · 09.728 | Ethyl 4-phenylbutyrate
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Colourless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet fruity plum
- Odor Type
- fruity
- JECFA Number
- 1458 · 1458
- LogP
- 3.3 · 3.30
- Substances Added to Food (formerly EAFUS)
- 4 · ETHYL 4-PHENYLBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 9 R7P5U55 · BU9R7P5U55
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2916.39 · 2916.39.7900
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenebutanoic acid, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenebutanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- hs_code
- 2916.39.7900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
UsesBenzenebutanoic Acid Ethyl Ester is used in the synthesis of thiazolium salts with potent antimalarial activity. Also used in the preparation of novel lactate dehydrogenase A inhibitors. This compound is suitable for lactate dehydrogenase (LDH) related research.
Preparation methods
PreparationBy esterification of ethanol with γ-phenylbutyric acid obtained by Grignard reaction from γ-bromopropylbenzene.
Upstream & downstream products
Upstream raw materials
Suppliers80 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [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]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
成都精致化诚生物科技有限公司028-37664989 15900794981 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
扬州瑞宏生物科技有限公司15380367604; 15380367604 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
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成都瑞欧克科技有限公司028-64353063 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东领海生物科技有限公司15092083467 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
青岛海力诺化工有限公司[email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
西安莱茵生物科技有限公司86-(0)29-85992781 17792393971 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
大连金点生物科技有限公司0411-0411-00000000 13644282108 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
成都康巴斯生物科技有限公司18582381569 · [email protected]
烟台博运生物科技有限公司13793517650 13793517650 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
盼得（上海）国际贸易有限公司80159919 18662931292 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
上海百舜生物科技有限公司021-37581181 · [email protected]
上海臻励生物科技有限公司021-16621358918; 18516310516;16621358918;13045646768 · [email protected]
Additional notes
DefinitionChEBI: Ethyl 4-phenylbutanoate is a fatty acid ester.
Related reactions
3 records
Compound notes
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