methyl but-2-enoate

• ChemBase ID: 146754
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C/C=C/C(=O)OC
• Canonical SMILES: C/C=C/C(=O)OC
• InChI: InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3
• InChIKey: MCVVUJPXSBQTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl but-2-enoate; methyl (2E)-but-2-enoate
• IUPAC Traditional name: methyl but-2-enoate; methyl (2E)-but-2-enoate
• Synonyms: Methyl crotonate; trans-Methyl crotonate; Crotonic acid methyl ester; Methyl but-2-enoate; (E)-Methyl but-2-enoate; 巴豆酸甲酯

Database IDs

• CAS Number: 623-43-8
• EC Number: 210-793-7
• MDL Number: MFCD00009287
• Beilstein Number: 1720292
• Merck Index: 142597
• PubChem SID: 24848413; 24856951; 162240946
• PubChem CID: 638132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2988096
• LogD (pH = 7.4): 1.2988096
• Log P: 1.2988096
• Molar Refractivity: 27.734 cm^3
• Polarizability: 10.472008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-120 °C(lit.); 118-120°C
• Flash Point: -1 °C; 30.2 °F; 4°C(40°F)
• Density: 0.944; 0.944 g/mL at 25 °C(lit.)
• Refractive Index: 1.4245; n20/D 1.423(lit.); n20/D 1.425

Safety Information

• RTECS: GQ5710000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36; 9-16-23-26-33-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Impurities: ≤2% methyl isocrotonate
• Linear Formula: CH3CH=CHCOOCH3

DETAILS

Sigma Aldrich - 139459

Packaging
5, 100, 500 mL in glass bottle