methyl pent-4-enoate

• ChemBase ID: 136057
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: COC(=O)CCC=C
• Canonical SMILES: COC(=O)CCC=C
• InChI: InChI=1S/C6H10O2/c1-3-4-5-6(7)8-2/h3H,1,4-5H2,2H3
• InChIKey: SHCSFZHSNSGTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pent-4-enoate
• IUPAC Traditional name: methyl pent-4-enoate
• Synonyms: 4-Pentenoic acid methyl ester; Allylacetic acid methyl ester; Methyl allylacetate; Methyl 4-pentenoate; 烯丙基乙酸甲酯; 4-戊烯酸甲酯

Database IDs

• CAS Number: 818-57-5
• MDL Number: MFCD03990590
• PubChem SID: 24873071; 162230328
• PubChem CID: 543664
• FEMA ID: 4353

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2082335
• LogD (pH = 7.4): 1.2082335
• Log P: 1.2082335
• Molar Refractivity: 31.2858 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 29 °C; 84.2 °F
• Refractive Index: n20/D 1.415

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: 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 3

Product Information

• Purity: ≥95%; ≥95.0% (GC)
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - 49661

Packaging
1, 5 g in glass bottle