pent-4-en-1-yl acetate

• ChemBase ID: 136201
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CC(=O)OCCCC=C
• Canonical SMILES: C=CCCCOC(=O)C
• InChI: InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
• InChIKey: LVHDNIMNOMRZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-en-1-yl acetate
• IUPAC Traditional name: 4-penten-1-yl acetate
• Synonyms: 4-Penten-1-yl acetate; 5-Acetoxy-1-pentene; 4-戊烯-1-乙酸酯

Database IDs

• CAS Number: 1576-85-8
• EC Number: 216-413-6
• MDL Number: MFCD00008723
• Beilstein Number: 1747236
• PubChem SID: 162230472
• PubChem CID: 74096
• Flavis Number: 9.917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.387028
• LogD (pH = 7.4): 1.387028
• Log P: 1.387028
• Molar Refractivity: 35.9315 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

• Boiling Point: 144-146°C
• Flash Point: 113 °F; 45 °C; 46°C(115°F)
• Density: 0.908 g/mL at 25 °C; 0.91
• Refractive Index: 1.4180

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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: 98%
• Empirical Formula (Hill Notation): C7H12O2