101745

4-Heptanone

98%

• Synonym(s): Butyrone, Dipropyl ketone
• Linear Formula: (CH₃CH₂CH₂)₂CO
• CAS Number: 123-19-3
• Molecular Weight: 114.19
• Beilstein: 1699049
• EC Number: 204-608-9
• MDL number: MFCD00009403
• UNSPSC Code: 12352100
• PubChem Substance ID: 24846552
• NACRES: NA.22

Properties

• vapor density: 3.93 (vs air)
• Quality Level: 100
• vapor pressure: 5.2 mmHg ( 20 °C)
• Assay: 98%
• refractive index: n20/D 1.407 (lit.)
• bp: 145 °C (lit.)
• mp: −33 °C (lit.)
• solubility: H₂O: insoluble; alcohol: soluble; diethyl ether: soluble
• density: 0.817 g/mL at 25 °C (lit.)
• functional group: ketone
• SMILES string: CCCC(=O)CCC
• InChI: 1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
• InChI key: HCFAJYNVAYBARA-UHFFFAOYSA-N

Description

General description

4-Heptanone is a volatile constituent of human urine.

Application

4-Heptanone was used in the quantitative analysis of 4-Heptanone in urine samples by gas chromatography-mass spectrometry. 4-Heptanone was used to evaluate the enantioselectivity and catalytic ability of the 4-hydroxyacetophenone monooxygenase from Pseudomonas fluorescens ACB.

Biochem/physiol Actions

4-Heptanone is the major β-oxidation metabolite of di (2-ethylhexyl) phthalate (plasticizer used in plyvinyl chloride products) in humans.

Safety Information

• Pictograms: GHS02,GHS07
• Signal Word: Warning
• Hazard Statements: H226,H332
• Precautionary Statements: P210 - P233 - P240 - P241 - P242 - P304 + P340 + P312
• Hazard Classifications: Acute Tox. 4 Inhalation - Flam. Liq. 3
• Storage Class Code: 3 - Flammable liquids
• WGK: WGK 2
• Flash Point(F): 120.2 °F - closed cup
• Flash Point(C): 49 °C - closed cup
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves