Basic information
- CAS
16957-70-3- Standard SMILES
CCC=C(C)C(=O)O- InChIKey
JJYWRQLLQAKNAD-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Overview
2-Methyl-2-pentenoic acid has been reported in Fragaria with data available.
Names & identifiers
- Preferred name
- 2-Methylpent-2-en-1-oic acid
- IUPAC
- 2-methylpent-2-enoic acid
- English name
- trans-2-Methyl-2-pentenoic acid
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
DTXSID00519982-Methylpent-2-en-1-oic acidRefChem:1063842DTXCID7030561221-552-02-METHYL-2-PENTENOIC ACID3142-72-12-methylpent-2-enoic acid2-Pentenoic acid, 2-methyl-StrawberriffMFCD00002655Pentenoic acid, 2-methyl-
Show more names
(E)-2-Methylpent-2-enoic acidFEMA 3195FEMA NUMBER 3195(e)-2-pentenoicaciMethyl-2-pentenoicRARECHEM AL BE 0127METHYL-2-PENTENSAEURE, 2-(E) 2-METHYL PENTENOIC ACID(E)-2-Methylpent-2-en-1-sure
methylpent-2-enoic acid2-methyl-pent-2-enoic acidSCHEMBL17819SCHEMBL295472SCHEMBL3599231SCHEMBL27331401JJYWRQLLQAKNAD-UHFFFAOYSA-Ns6327
Database identifiers
- CAS
16957-70-3、3142-72-1- PubChem CID
- 18458
- DTXSID
DTXSID0051998- EC Number
- 221-552-0
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Fragrances
Fragrance Ingredient (2-Methyl-2-pentenoic acid) -> IFRA transparency List
Fragrance Ingredient (2-Methylpent-2-en-1-oic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.976-0.982
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water; soluble in chloroform, carbon disulfide, ether
soluble (in ethanol)
Boiling Point123-125 °C (30 mm Hg)
Refractive Index1.450-1.460
Physical Description
Liquid
colourless to pale yellow liquid; fruity aroma
Physicochemical properties
- Melting point
- 26 · 26-28 °C (lit.)
- Boiling point
- 123 · 123-125 °C/30 mmHg (lit.)
- Density
- 0.979 g/mL · 0.979 g/mL at 25 °C
- vapor density
- 1 · >1 (vs air)
- vapor pressure
- 1.63 Pa · 1.63Pa at 24℃
- refractive index
- 20 · n20/D 1.46(lit.)
- FEMA
- 3195 · 3195 | 2-METHYL-2-PENTENOIC ACID
- Flash point
- 226 °F · 226 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Methanol
- form
- clear liquid
- pka
- 5 · 5.00±0.19(Predicted)
- color
- Colorless to Light orange to Yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. fruity strawberry woody
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- insoluble
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
- InChIKey
- JJYWRQLLQAKNAD-SNAWJCMRSA-N
- SMILES
- CC\C=C(/C)C(O)=O
- LogP
- 1.9 at · 1.9 at 25℃
- CAS DataBase Reference
- 16957 · 16957-70-3(CAS DataBase Reference)
- FDA UNII
- 44 I99E898B · 44I99E898B
- NIST Chemistry Reference
- 2 · 2-Pentenoic acid, 2-methyl-, (E)-(16957-70-3)
- EPA Substance Registry System
- 2 · 2-Pentenoic acid, 2-methyl-, (2E)- (16957-70-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45
- RIDADR
- 3261 · UN 3261 8/PG 3
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 2916199590 · 2916199590
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1303 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Pentenoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
2-Pentenoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pentenoic acid, 2-methyl- 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)
2-Pentenoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 3
- hs_code
- 2916199590
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 349 lb
Consumer UsesFragrance
Household ProductsInformation on 5 consumer products that contain 2-Methylpent-2-Enoic Acid in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Pentenoic acid, 2-methyl-: ACTIVE
Applications
OccurrenceReported found in strawberry
Usestrans-2-Methyl-2-pentenoic Acid is an unsaturated analog of the anticonvulsant Valproic Acid (V094750) and is used for aroma characterization of different beers with different hops.
General DescriptionAdsorption and desorption of trans-2-methyl-2-pentenoic acid in dichloromethane has been investigated by using in situ attenuated total reflection infrared spectroscopy. Asymmetric hydrogenation of trans-2-methyl-2-pentenoic acid in hexane over two well defined E-40692 and E-5220 Engelhard Pd/Al2O3 catalysts modified with cinchonidine has been studied.
Preparation methods
PreparationBy distillation of 2-hydroxy-2-methylvaleric acid (cis-form).
Upstream & downstream products
Upstream raw materials
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
湖北威德利化学试剂有限公司17771473825 13385289472 · [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]
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]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
苏州亚科科技股份有限公司0512-87182055 13451648594 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海兴鲁化工科技有限公司02120970332 · [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]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
广东翁江化学试剂有限公司0751-2815987 13927875076 · [email protected]
武汉鑫儒化工有限公司15927387915 15337108568
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
武汉匠信生物科技有限公司19272768272 18007157445 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
南京熙朗化工产品有限公司18936048580 · [email protected]
南京择优新材料科技有限公司173-40521416 17340521416 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海西格生物科技有限公司021-57810052 18930344717 · [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]
南京博米尔生物科技有限公司025-83453382-8005 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
上海新平精细化学品有限公司18221735425 · [email protected]
深圳市森迪生物科技有限公司18126413629 0755-23311925 2355327053 · [email protected]
Additional notes
DefinitionChEBI: 2-Methyl-2-pentenoic acid is a methyl-branched fatty acid. It is a conjugate acid of a 2-methyl-(2E)-pentenoate(1-).
Related reactions
6 records
Compound notes
Loading…