nonan-3-one

• ChemBase ID: 90520
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: O=C(CCCCCC)CC
• Canonical SMILES: CCCCCCC(=O)CC
• InChI: InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
• InChIKey: IYTXKIXETAELAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-3-one
• IUPAC Traditional name: 3-nonanone
• Synonyms: Ethyl n-hexyl ketone; 3-Nonanone; ETHYL N-HEXYL KETONE; Ethyl hexyl ketone; 3-Nonanone; 乙基己基酮; 3-壬酮

Database IDs

• CAS Number: 925-78-0
• EC Number: 213-125-2
• MDL Number: MFCD00009541
• Beilstein Number: 1700447
• PubChem SID: 162077317; 24901708; 24855711
• PubChem CID: 61235
• FEMA ID: 3440
• Council of Europe Number: 11160
• Flavis Number: 7.113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2856262
• LogD (pH = 7.4): 3.2856262
• Log P: 3.2856262
• Molar Refractivity: 43.8526 cm^3
• Polarizability: 17.387396 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8°C
• Boiling Point: 187-188 °C(lit.); 187-188°C; 187-188°C
• Flash Point: 154.4 °F; 63°C(145°F); 67°C; 68 °C
• Density: 0.821; 0.821 g/mL at 25 °C(lit.); 0.825
• Refractive Index: 1.4200; n20/D 1.42(lit.)
• Organoleptic: cheese; fruity; herbaceous; green

Safety Information

• Storage Warning: Irritant
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: >96%; 98%; 99%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)5COC2H5

DETAILS

MP Biomedicals - 05202159

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259519

Packaging
10 mL in glass bottle

Sigma Aldrich - W344001

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