heptan-4-one

• ChemBase ID: 74509
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: O=C(CCC)CCC
• Canonical SMILES: CCCC(=O)CCC
• InChI: InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
• InChIKey: HCFAJYNVAYBARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-4-one
• IUPAC Traditional name: propyl ketone
• Synonyms: heptan-4-one; Butyrone; Dipropyl ketone; 4-Heptanone; 4-Heptanone; Di-n-propyl ketone; 乳酮; 二丙基甲酮; 4-庚酮

Database IDs

• CAS Number: 123-19-3
• EC Number: 204-608-9
• MDL Number: MFCD00009403
• Beilstein Number: 1699049
• Merck Index: 143345
• PubChem SID: 162039428; 24869929; 24846552; 24901133
• PubChem CID: 31246
• Chemspider ID: 28986
• FEMA ID: 2546
• Unique Ingredient Identifier: 9BN582JQ61
• Wikipedia Title: 4-Heptanone
• Council of Europe Number: 2034
• Flavis Number: 7.058

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: -33 °C(lit.); -33°C
• Boiling Point: 143-144°C; 145 °C(lit.)
• Flash Point: 120.2 °F; 48°C(118°F); 49 °C
• Density: 0.817 g/mL at 25 °C(lit.); 0.818; 0.82 g/ml
• Refractive Index: 1.4070; n20/D 1.407; n20/D 1.407(lit.)
• Vapor Pressure: 5.2 mmHg ( 20 °C)
• Vapor Density: 3.93 (vs air)
• Organoleptic: apple; banana; cheese; nutty; peanut; pineapple; strawberry

Safety Information

• RTECS: MJ5600000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2710; UN2710
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-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 2710 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥96.0% (GC); ≥97%; 98%
• Grade: analytical standard, for environmental analysis; FG; NI; purum
• Linear Formula: (CH3CH2CH2)2CO

DETAILS

MP Biomedicals - 02157330

(Di-n-propyl ketone)
1 ml = approx. 0.82 g

Sigma Aldrich - W254606

Biochem/physiol Actions
Taste at 5 ppm
Other Notes
Natural occurrence: Baked potato, cabbage, coffee, papaya, roasted peanut.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 101745

Packaging
5, 100, 500 mL in glass bottle

Sigma Aldrich - 46204

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 46204.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.