oct-1-en-3-one

• ChemBase ID: 128691
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=C(C=C)CCCCC
• Canonical SMILES: CCCCCC(=O)C=C
• InChI: InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
• InChIKey: KLTVSWGXIAYTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oct-1-en-3-one
• IUPAC Traditional name: oct-1-en-3-one
• Synonyms: n-Amyl vinyl ketone; n-Pentyl vinyl ketone; 1-Octen-3-one; Oct-1-en-3-one; 1-辛烯-3-酮

Database IDs

• CAS Number: 4312-99-6
• EC Number: 224-327-5
• MDL Number: MFCD00036558
• Beilstein Number: 1700905
• PubChem SID: 162222997
• PubChem CID: 61346
• Chemspider ID: 55282
• Unique Ingredient Identifier: 7LT7Z4Q9XR
• Wikipedia Title: Oct-1-en-3-one

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8968146
• LogD (pH = 7.4): 2.8968146
• Log P: 2.8968146
• Molar Refractivity: 39.2724 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-60°C/16mm
• Flash Point: 35°C(95°F)
• Density: 0.848
• Refractive Index: 1.4360

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 97%, stab. with 0.1% BHA