(3E)-oct-3-en-2-one

• ChemBase ID: 147783
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCC/C=C/C(=O)C
• Canonical SMILES: CCCC/C=C/C(=O)C
• InChI: InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
• InChIKey: ZCFOBLITZWHNNC-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-oct-3-en-2-one
• IUPAC Traditional name: (3E)-oct-3-en-2-one
• Synonyms: trans-3-Octen-2-one; 3-Octen-2-one; 反式-3-辛烯-2-酮; 3-辛烯-2-酮

Database IDs

• CAS Number: 1669-44-9; 18402-82-9
• EC Number: 216-793-3
• MDL Number: MFCD00015565
• Beilstein Number: 1742230
• PubChem SID: 24901690; 162241966
• PubChem CID: 5363229
• FEMA ID: 3416
• Council of Europe Number: 11170

CALCULATED PROPERTIES

• Acid pKa: 19.85128
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5829139
• LogD (pH = 7.4): 2.5829139
• Log P: 2.5829139
• Molar Refractivity: 40.319 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/18 mmHg(lit.); 60°C/16mm
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 0.850; 0.857 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448(lit.)
• Organoleptic: berry; butter; lemon; nutty; sweet; herbaceous; vegetable; spicy; earthy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)3CH=CHCOCH3

DETAILS

Sigma Aldrich - W341606

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum