methyl hex-5-enoate

• ChemBase ID: 157334
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: COC(=O)CCCC=C
• Canonical SMILES: C=CCCCC(=O)OC
• InChI: InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3
• InChIKey: ASKDFGVMJZMYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hex-5-enoate
• IUPAC Traditional name: methyl hex-5-enoate
• Synonyms: 5-Hexenoic acid methyl ester; Methyl 5-hexenoate; 甲基5-己烯酸酯; 5-己烯酸甲酯

Database IDs

• CAS Number: 2396-80-7
• MDL Number: MFCD00671538
• PubChem SID: 162251471
• PubChem CID: 520082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6528022
• LogD (pH = 7.4): 1.6528022
• Log P: 1.6528022
• Molar Refractivity: 35.8868 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 114.8 °F; 46 °C
• Refractive Index: n20/D 1.421

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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: ≥95.0% (GC)
• Linear Formula: CH2:CH(CH2)3COOCH3

DETAILS

Sigma Aldrich - 41594

Packaging
1, 5 g in glass bottle