methyl (2E)-2-methylpent-2-enoate

• ChemBase ID: 140696
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC/C=C(\C)/C(=O)OC
• Canonical SMILES: CC/C=C(/C(=O)OC)\C
• InChI: InChI=1S/C7H12O2/c1-4-5-6(2)7(8)9-3/h5H,4H2,1-3H3/b6-5+
• InChIKey: SRORRGMOEUTSDV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-methylpent-2-enoate
• IUPAC Traditional name: methyl (2E)-2-methylpent-2-enoate
• Synonyms: Methyl trans-2-methyl-2-pentenoate; 反-2-甲基-2-戊烯酸甲酯

Database IDs

• CAS Number: 1567-14-2
• MDL Number: MFCD00075270
• PubChem SID: 162234937; 24861178
• PubChem CID: 5323653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.138929
• LogD (pH = 7.4): 2.138929
• Log P: 2.138929
• Molar Refractivity: 36.6921 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-47 °C/15 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-27-36/37/39
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 99%
• Linear Formula: C2H5CH=C(CH3)CO2CH3

DETAILS

Sigma Aldrich - 343595

Packaging
10 g in glass bottle