decan-3-one

• ChemBase ID: 90517
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: O=C(CCCCCCC)CC
• Canonical SMILES: CCCCCCCC(=O)CC
• InChI: InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
• InChIKey: XJLDYKIEURAVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decan-3-one
• IUPAC Traditional name: 3-decanone
• Synonyms: 3-Decanone; Ethyl heptyl ketone; 3-Decanone; Ethyl n-heptyl ketone; 乙基庚酮; 3-癸酮

Database IDs

• CAS Number: 928-80-3
• EC Number: 213-183-9
• MDL Number: MFCD00009554
• Beilstein Number: 1748021
• PubChem SID: 24901957; 24845637; 24856268; 162077314
• PubChem CID: 13576
• FEMA ID: 3966
• Flavis Number: 7.151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7301948
• LogD (pH = 7.4): 3.7301948
• Log P: 3.7301948
• Molar Refractivity: 48.4536 cm^3
• Polarizability: 19.23295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3°C; -3.8°C; -4°C; -4--3 °C(lit.)
• Boiling Point: 204-205 °C(lit.); 204-205°C; 204-205°C
• Flash Point: 143.6 °F; 26.6°C; 61°C; 62 °C; 81°C(178°F)
• Density: 0.82; 0.825; 0.825 g/ml; 0.825 g/mL at 25 °C(lit.)
• Refractive Index: 1.4240; n20/D 1.4240(lit.)
• Organoleptic: orange; fatty; floral; green; orange; floral; fatty; green

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Flammable (F)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Australian Hazchem: 3Y
• Risk Statements: R:10
• Safety Statements: S:9-16-29
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 127
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (GC); ≥97%; 98%; 99%
• Grade: Halal; Kosher; NI; technical
• Linear Formula: CH3(CH2)6COC2H5

DETAILS

MP Biomedicals - 05210854

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157525

1 ml = approx. 0.83 g

Sigma Aldrich - W396605

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 268194

Packaging
25 g in glass bottle