methyl (2E)-hex-2-enoate

• ChemBase ID: 110544
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC/C=C/C(=O)OC
• Canonical SMILES: CCC/C=C/C(=O)OC
• InChI: InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h5-6H,3-4H2,1-2H3
• InChIKey: GFUGBRNILVVWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-hex-2-enoate; methyl hex-2-enoate
• IUPAC Traditional name: methyl (2E)-hex-2-enoate; methyl hex-2-enoate
• Synonyms: trans-2-Hexenoic acid methyl ester; Methyl trans-2-hexenoate; METHYL-2-HEXENOATE; 反式-2-己烯甲酯

Database IDs

• CAS Number: 2396-77-2; 13894-63-8
• EC Number: 237-663-2
• MDL Number: MFCD00048798
• Beilstein Number: 1700768
• PubChem SID: 162096035
• PubChem CID: 5364409

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.187947
• LogD (pH = 7.4): 2.187947
• Log P: 2.187947
• Molar Refractivity: 36.936 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Boiling Point: 57-58°C/13mm
• Flash Point: 45°C(113°F)
• Density: 0.915
• Refractive Index: 1.4345

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05215488

MP Biomedicals Rare Chemical collection