Basic information
- CAS
924-50-5- Standard SMILES
COC(=O)C=C(C)C- InChIKey
FZIBCCGGICGWBP-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Overview
Methyl 3-methyl-2-butenoate has been reported in Carica papaya and Vaccinium angustifolium with data available.
Names & identifiers
- Preferred name
- Methyl 3-methyl-2-butenoate
- IUPAC
- methyl 3-methylbut-2-enoate
- English name
- Methyl 3-methyl-2-butenoate
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
924-50-5Methyl 3-methyl-2-butenoateMethyl 3,3-dimethylacrylate2-Butenoic acid, 3-methyl-, methyl esterMethyl senecioateMethyl 3-methylcrotonateCrotonic acid, 3-methyl-, methyl ester3-Methylcrotonic acid methyl esterEINECS 213-107-4Methyl 3,3-dimethacrylateMethyl .beta.-methylcrotonateDTXSID1061283
Show more names
methyl 3-methylbut-2-enoate3,3-Dimethylacrylate3,3-DIMETHYL ACRYLIC ACID METHYL ESTERMethyl 3-methyl-2-buMethyl isopentenoateMethyl 3,3-DiMethylacrMethyl dimethylacrylate
EC 213-107-43-Methyl-2-butenoic acid, methyl esterRefChem:157508Methyl beta-methylcrotonateDTXCID2048795213-107-4FZIBCCGGICGWBP-UHFFFAOYSA-NInChI=1/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H
Database identifiers
- CAS
924-50-5- PubChem CID
- 13546
- DTXSID
DTXSID1061283- ChEMBL
CHEMBL299017- UNII
- 6YS6J4URT3
- EC Number
- 213-107-4
- Nikkaji
- J111.191D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- -41 °C · -41°C
- Boiling point
- 70 · 70-75 °C60 mm Hg(lit.)
- Density
- 0.935 g/mL · 0.935 g/mL at 20 °C
- refractive index
- 20 · n20/D 1.4364(lit.)
- Flash point
- 99 °F · 99 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- Soluble in chloroform. Insoluble in water,
- Sensitive
- Light Sensitive
- λmax
- 216 nm · 216nm(CH3CN)(lit.)
- BRN
- 1741592 · 1741592
- InChI
- 1S/C6H10O2/c1-5(2)4-6(7)8-3/h4H,1-3H3
- InChIKey
- FZIBCCGGICGWBP-UHFFFAOYSA-N
- SMILES
- COC(=O)\C=C(\C)C
- LogP
- 1.715 · 1.715 (est)
- CAS DataBase Reference
- 924 · 924-50-5(CAS DataBase Reference)
- FDA UNII
- 6 YS6J4URT3 · 6YS6J4URT3
- NIST Chemistry Reference
- 2 · 2-Butenoic acid, 3-methyl-, methyl ester(924-50-5)
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-methyl-, methyl ester (924-50-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P240-P241-P280a-P303+P361+P353-P501a
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16-29-33
- RIDADR
- 3272 · UN 3272 3/PG 3
- WGK Germany
- 1 · 1
- F
- 8 · 8
- 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
- REACH Registrations
- Active
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 71 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 19-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10290
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- 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
- 16-29-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- REACH Registrations
- Active
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P240-P241-P280a-P303+P361+P353-P501a
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, 3-methyl-, methyl ester: ACTIVE
Applications
UsesMethyl 3,3-dimethylacrylate is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.
General DescriptionMethyl 3-methyl-2-butenoate is an α,β-unsaturated ester. It is reported as overripe fruity, ethereal odorant, responsible for the aroma of snake fruit. Rate coefficients for the reaction between the NO3 radical and methyl 3-methyl-2-butenoate has been evaluated.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
南京科朗科技有限公司025-58748998 18951874644 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
河北立业化学制品有限公司0310-6697998 13930001710 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [email protected]
上海比阳实业有限公司+86-15021878111 · [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]
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]
上海思域化工科技有限公司86-21-34053660 · [email protected]
张家港保税区凯利特化工有限公司18606289633 15862625988 · [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]
越林试剂021-62960152 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
凯试（上海）科技有限公司021-50135380 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [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]
潍坊市前进精细化工有限公司18753684562 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
Related reactions
17 records
Compound notes
Loading…