101745
4-Heptanone
98%
Synonym(s):
Butyrone, Dipropyl ketone
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About This Item
Linear Formula:
(CH3CH2CH2)2CO
CAS Number:
Molecular Weight:
114.19
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
204-608-9
Beilstein/REAXYS Number:
1699049
MDL number:
Assay:
98%
vapor density
3.93 (vs air)
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
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.
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signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Inhalation - Flam. Liq. 3
Storage Class
3 - Flammable liquids
wgk
WGK 2
flash_point_f
120.2 °F - closed cup
flash_point_c
49 °C - closed cup
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
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Nanne M Kamerbeek et al.
Applied and environmental microbiology, 69(1), 419-426 (2003-01-07)
The 4-hydroxyacetophenone monooxygenase (HAPMO) from Pseudomonas fluorescens ACB catalyzes NADPH- and oxygen-dependent Baeyer-Villiger oxidation of 4-hydroxyacetophenone to the corresponding acetate ester. Using the purified enzyme from recombinant Escherichia coli, we found that a broad range of carbonylic compounds that are
Hans Günther Wahl et al.
Nephrology, dialysis, transplantation : official publication of the European Dialysis and Transplant Association - European Renal Association, 19(10), 2576-2583 (2004-07-29)
There is an ongoing discussion about the risks of di(2-ethylhexyl) phthalate (DEHP) exposure for the general population as well as for specific subgroups in various medical settings. Haemodialysis patients certainly belong to the group with the highest exposure taking into
V Walker et al.
Clinica chimica acta; international journal of clinical chemistry, 306(1-2), 51-61 (2001-04-03)
4-Heptanone is a common volatile constituent of human urine and is of unknown origin. We hypothesised that it arises from in vivo beta-oxidation of 2-ethylhexanoic acid (EHA) from plasticisers, similar to formation of 3-heptanone from valproic acid. We investigated urine