methyl (3E)-pent-3-enoate

• ChemBase ID: 145580
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C/C=C/CC(=O)OC
• Canonical SMILES: C/C=C/CC(=O)OC
• InChI: InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3-4H,5H2,1-2H3/b4-3+
• InChIKey: KJALUUCEMMPKAC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3E)-pent-3-enoate; methyl pent-3-enoate
• IUPAC Traditional name: methyl (3E)-pent-3-enoate; methyl pent-3-enoate
• Synonyms: Methyl trans-3-pentenoate; Methyl 3-pentenoate; 反-3-戊烯酸甲酯; 3-戊烯酸甲酯

Database IDs

• CAS Number: 20515-19-9; 818-58-6
• EC Number: 212-453-3
• MDL Number: MFCD00191576
• Beilstein Number: 1721000
• PubChem SID: 24865443; 24887109; 162239785
• PubChem CID: 642274

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1502999
• LogD (pH = 7.4): 1.1502999
• Log P: 1.1502999
• Molar Refractivity: 32.3583 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C/20 mmHg(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.93 g/mL at 25 °C(lit.); 0.931 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; 10-22
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H302
• 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 3

Product Information

• Purity: ≥90% (GC); 90%
• Grade: technical
• Linear Formula: CH3CH=CHCH2CO2CH3; CH3CH=CHCH2COOCH3

DETAILS

Sigma Aldrich - 77046

Packaging
5 mL in glass bottle

Sigma Aldrich - 407313

Packaging
1 g in glass bottle