CAS 3724-55-8 Methyl 3-butenoate (HCID 77314)

Names & identifiers

Preferred name: Methyl 3-butenoate
IUPAC: methyl but-3-enoate
English name: Methyl 3-butenoate
Molecular formula: C5H8O2
Molecular weight: 100.12

Names & synonyms

Methyl 3-butenoateMethyl But-3-enoate3724-55-83-Butenoic acid, methyl esterMFCD00082587methyl-3-butenoatemethylbut-3-enoatebut-3-enoic acid methyl esterCH2=CHCH2C(O)OCH3BCP21651EINECS 223-076-9methyl 3-buteneoate

Show more names

METHYL VINYLACETATEMethyl 3-butenoate 95%3-butenoicacid,methylesterMethyl but-3-enoate,98% (stabilized with MEHQ)

NSC 250983Methyl 3-butenoate, 95%SCHEMBL183554orb3144092SCHEMBL1076483SCHEMBL1464172SCHEMBL3661363SCHEMBL8699795

Database identifiers

CAS: 3724-55-8
PubChem CID: 77314
DTXSID: DTXSID5063150
EC Number: 223-076-9
Nikkaji: J191.424C

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 76.1

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -78.42 °C · -78.42°C (estimate)
Boiling point: 112 °C · 112 °C (lit.)
Density: 0.939 g/mL · 0.939 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.409(lit.)
Flash point: 60 °F · 60 °F
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
Appearance: Colorless to light yellow Liquid
BRN: 1741732 · 1741732
InChI: InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3H,1,4H2,2H3
InChIKey: GITITJADGZYSRL-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC=C
LogP: 0.839 · 0.839 (est)
NIST Chemistry Reference: 3 · Methyl 3-butenoate(3724-55-8)
EPA Substance Registry System: 3 · 3-Butenoic acid, methyl ester (3724-55-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 11 · 11
Safety Statements: 16 · 16
RIDADR: 3272 · UN 3272 3/PG 2
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.1 · 3.1
PackingGroup: II
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: 3-Butenoic acid, methyl ester

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3272 3/PG 2
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
safety_code: 16
hazard_class: 3.1
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Butenoic acid, methyl ester: INACTIVE

Applications · 2 items

UsesMethyl 3-butenoate may be employed for the synthesis of dipeptide olefin isosteres using intermolecular olefin cross-metathesis.

General DescriptionMethyl 3-butenoate is an olefin ester. It is reported to undergo Iron carbonyl-promoted isomerization to afford α, β-unsaturated esters. It is one of the reaction products formed during flash vacuum thermolysis of ()-cocaine. The H2 and CH4 chemical ionization mass spectra of methyl 3-butenoate has been reported.