Methyl (2Z)-2-methyl-2-butenoate

HCID 5356352

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Basic information

CAS: 5953-76-4
Standard SMILES: C/C=C(/C)C(=O)OC
InChIKey: YYJWBYNQJLBIGS-PLNGDYQASA-N
Molecular formula: C6H10O2
Average molar mass: 114.14 g/mol
Monoisotopic mass: 114.06807956

Names & identifiers

Preferred name: Methyl (2Z)-2-methyl-2-butenoate
IUPAC: methyl (Z)-2-methylbut-2-enoate
English name: Angelic acid methyl ester
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

Methyl 2-methylisocrotonateEINECS 227-718-9DTXSID0013023122-Butenoic acid, 2-methyl-, methyl ester, (E)-Methyl (2Z)-2-methyl-2-butenoateRefChem:812229DTXCID20909480227-718-9Angelic Acid Methyl Ester5953-76-4Methyl angelatemethyl (Z)-2-methylbut-2-enoate

Show more names

Methyl Angelate >Angelic acid methyl esterMethyl (Z)-2-Methyl-2-butenoate2-methyl-,methylester,(Z)-2-Butenoicacid(Z)-2-METHYL-2-BUTENOIC ACID METHYL ESTER(2Z)-2-Methyl-2-butenoic acid methyl ester

(Z)-methyl 2-methylbut-2-enoateMFCD00063645Methyl (E)-2-methyl-2-butenoatemethyl (2Z)-2-methylbut-2-enoateANGELICACIDMETHYLESTERMethyl (2E)-2-methyl-2-butenoateNSC-552772-Methylisocrotonic Acid Methyl Ester

Database identifiers

CAS: 5953-76-4、6622-76-0
PubChem CID: 5356352
DTXSID: DTXSID001302312
ChEMBL: CHEMBL298987
EC Number: 227-718-9
Nikkaji: J24.714F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 114

Physicochemical properties

Boiling point: 130 °C · 130 °C
Density: 0 · 0,95 g/cm3
refractive index: 1.431 · 1.4310-1.4340
storage temp.: 0 · 0-10°C
solubility: soluble in Methanol
form: clear liquid
color: Colorless to Light yellow
Odor: pungent ethereal
InChI: InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4-
InChIKey: YYJWBYNQJLBIGS-PLNGDYQASA-N
SMILES: C(OC)(=O)/C(/C)=C\C
LogP: 1.715 · 1.715 (est)
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3272 · 3272
HazardClass: 3 · 3
PackingGroup: III
HS Code: 2916199590 · 2916199590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (75%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P272, P280, P302+P352, P303+P361+P353, P321, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 2-Butenoic acid, 2-methyl-, methyl ester, (E)-

Hazard Classes and CategoriesFlam. Liq. 3 (75%)

Safety data

ridadr: 3272
hs_code: 2916199590
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3
packing_group: III
Hazard statements: H226
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501