Basic information
- CAS
53399-81-8- Standard SMILES
C=CCC(C)C(=O)OCC- InChIKey
BDBGKYIBDXAVMX-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
Ethyl 2-methyl-4-pentenoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Ethyl 2-methyl-4-pentenoate
- IUPAC
- ethyl 2-methylpent-4-enoate
- English name
- Ethyl 2-methyl-4-pentenoate
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
Ethyl 2-methyl-4-pentenoate53399-81-82-Methyl-4-pentenoic Acid Ethyl Ester4-Pentenoic acid, 2-methyl-, ethyl esterEthyl 2-methylpent-4-en-1-oateFEMA No. 3489UNII-F7GX41R904F7GX41R904EINECS 258-520-0DTXSID00866320ETHYL 2-METHYL-4-PENTENOATE [FHFI]RefChem:138619
Show more names
FEMA 3489pineapple pentenoateEthyl2-Methyl-4-pentenoate>ethyl 2-methylpent-4-en-1-oate2-methyl-4-pentenoicaciethylesterEthyl-2-Methyl-4-Pentanoate EsterETHYL 2-METHYL-4-PENTENOATE 98+%4-Pentenoicacid,2-methyl-,ethylester
DTXCID10814615Ethyl 2-methylpent-4-enoateEthyl 2-methyl 4-pentenoateMFCD00010235Ethyl 2-methyl-4-pentanoate2-Methyl-4-pentenoic Acid Ethyl Ester;SCHEMBL356446SCHEMBL8971224
Database identifiers
- CAS
53399-81-8- PubChem CID
- 62024
- DTXSID
DTXSID00866320- ChEBI
CHEBI:180289- UNII
- F7GX41R904
- EC Number
- 258-520-0
- Nikkaji
- J267.347I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 118
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.891
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water, soluble in alcohol and fixed oils
(in ethanol)
Boiling Point
153.00 to 155.00 °C. @ 760.00 mm Hg
153-155 °C
Refractive Index1.415-1.421
Physicochemical properties
- Melting point
- -65.52 °C · -65.52°C (estimate)
- Boiling point
- 153 · 153-155 °C (lit.)
- Density
- 0.873 g/mL · 0.873 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.417(lit.)
- FEMA
- 3489 · 3489 | ETHYL 2-METHYL-4-PENTENOATE
- FLAVIS Number
- 9.527 · 09.527 | Ethyl 2-methylpent-4-enoate
- Flash point
- 105 °F · 105 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in propylene glycol. fruity green ripe pineapple tropical ripe banana chrysanthemum privet fatty
- Odor Type
- fruity
- biological source
- synthetic
- JECFA Number
- 351 · 351
- BRN
- 1753406 · 1753406
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3
- InChIKey
- BDBGKYIBDXAVMX-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C)CC=C
- LogP
- 2.33 · 2.33
- Substances Added to Food (formerly EAFUS)
- 2 · ETHYL 2-METHYL-4-PENTENOATE
- CAS DataBase Reference
- 53399 · 53399-81-8(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 GX41R904 · F7GX41R904
- NIST Chemistry Reference
- 2 · Ethyl 2-methyl-4-pentanoate(53399-81-8)
- EPA Substance Registry System
- 4 · 4-Pentenoic acid, 2-methyl-, ethyl ester (53399-81-8)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29161900 · 29161900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 4-Pentenoic acid, 2-methyl-, ethyl ester
4-Pentenoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 4-Pentenoic acid, 2-methyl-, ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29161900
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P243
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information4-Pentenoic acid, 2-methyl-, ethyl ester: ACTIVE
Applications
UsesEthyl 2-Methyl-4-pentenoate, can be used as flavoring and fragrant agent. It can also be used for the synthesis of Phthalazines and Pyridazino-aromatics.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers49 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
巨野众悦香料有限公司0530-8599699 13701896116 · [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13720274133 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
济南德迈医药科技有限公司18669728830 15806766175 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [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]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海颖心实验室设备有限公司021-021-59178156 15300768757 · [email protected]
BOC Sciences[email protected]
台州市捷成化工有限公司15868606025 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
北京科富瑞德科技发展有限责任公司010-60279497 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
山东鸿图生物科技有限公司15966937598 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海齐奥化工科技有限公司021-58892003 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
上海鼓臣生物技术有限公司021-34675735 19147740836 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Additional notes
DefinitionChEBI: Ethyl 2-methyl-4-pentenoate is a fatty acid ester.
Related reactions
9 records
Compound notes
Loading…