heptan-3-one

• ChemBase ID: 90515
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(CCCC)CC
• Canonical SMILES: CCCCC(=O)CC
• InChI: InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
• InChIKey: NGAZZOYFWWSOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-3-one
• IUPAC Traditional name: 3-heptanone
• Synonyms: 3-Heptanone solution; Ethyl butyl ketone; heptan-3-one; 3-Heptanone; Butyl ethyl ketone; 3-Heptanone; n-Butyl ethyl ketone; 3-庚酮 溶液; 丁基乙基酮; 乙基丁基甲酮; 3-庚酮

Database IDs

• CAS Number: 106-35-4
• EC Number: 203-388-1
• MDL Number: MFCD00009483
• Beilstein Number: 506161
• PubChem SID: 24879215; 24845440; 24895746; 24901132; 162077312
• PubChem CID: 7802
• FEMA ID: 2545
• Council of Europe Number: 137
• Flavis Number: 7.003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.396489
• LogD (pH = 7.4): 2.396489
• Log P: 2.396489
• Molar Refractivity: 34.6506 cm^3
• Polarizability: 13.697401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37°C; -39 °C(lit.); -39°C
• Boiling Point: 146-149 °C(lit.); 146-149°C; 147°C; 147-149°C
• Flash Point: 100.4 °F; 38 °C; 41°C; 41°C(105°F)
• Density: 0.818; 0.818 g/ml; 0.818 g/mL at 25 °C(lit.)
• Refractive Index: 1.4090; n20/D 1.408(lit.); n20/D 1.409
• Vapor Pressure: 2.6 mm Hg at 20 °C.(exp)
• Hydrophobicity(logP): 1.908
• Organoleptic: fruity; fatty; ethereal; green; sweet

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: MJ5250000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224; 2810; UN1224
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-20-36; 22-38-40-48/20/22; R:10-20-36
• Safety Statements: 2-24; 24; 36/37; S:24
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H332; H226-H332-H319; H302-H315-H351-H373
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P281; 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 1224 3/PG 3; UN 2810 6.1/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥97.0% (GC); 95%; 96%; 98%
• Concentration: 1% in chloroform-d (99.8 atom % D)
• Grade: Halal; Kosher; NI; NMR reference standard
• NMR tube O.D. × L: 5 mm × 8 in.
• Linear Formula: CH3(CH2)3COC2H5

DETAILS

MP Biomedicals - 02195217

1 ml = approx. 0.82 g

Sigma Aldrich - H6511

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - W254509

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 551325

Features and Benefits
1H App test