1-Octen-3-one - CAS 4312-99-6

Catalog:	BB025330
Product Name:	1-Octen-3-one
CAS:	4312-99-6
Synonyms:	oct-1-en-3-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	oct-1-en-3-one
Description:	1-Octen-3-one (CAS# 4312-99-6) is a volatile unsaturated ketone that has a strong mushroom-like odour. 1-Octen-3-one is also a flavour component of the Agaricus bisporus mushroom and is used in a variety of food products.
Molecular Weight:	126.20
Molecular Formula:	C8H14O
Canonical SMILES:	CCCCCC(=O)C=C
InChI:	InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
InChI Key:	KLTVSWGXIAYTHO-UHFFFAOYSA-N
Boiling Point:	174-182 °C
Purity:	≥ 98 %
Density:	0.848 g/cm³
Solubility:	895.4 mg/L at 25 °C (est)
Appearance:	Colorless to light yellow liquid
MDL:	MFCD00036558
LogP:	2.32180

Publication Number	Title	Priority Date
JP-6945096-B1	Adsorbent replacement method and fuel cell system	20210416
CN-112889995-A	Vegetable protein beef paste and preparation method thereof	20210305
CN-112889996-A	Flavor substance composition for making vegetable protein beef and using method thereof	20210305
CN-113016931-A	Vegetable protein beef cake and making method thereof	20210305
CN-112949984-A	Multi-dimensional fusion identification method for fermentation degree of Meixiang fish based on smell visualization	20210201

PMID	Publication Date	Title	Journal
23122092	20130115	Chemical and sensory effects of the freezing process on the aroma profile of black truffles (Tuber melanosporum)	Food chemistry
22986207	20121201	Evaluation of fast volatile analysis for detection of Botrytis cinerea infections in strawberry	Food microbiology
22591324	20120601	Gas chromatographic-olfactometric aroma profile and quantitative analysis of volatile carbonyls of grilled beef from different finishing feed systems	Journal of food science
22612922	20120601	Effect of bleaching whey on sensory and functional properties of 80% whey protein concentrate	Journal of dairy science
22396667	20120101	Genomic analysis of the hydrocarbon-producing, cellulolytic, endophytic fungus Ascocoryne sarcoides	PLoS genetics

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Related Functional Groups

Carbonyl Compounds

[87-88-7]
Chloranilic acid
[1427004-19-0]
DBCO-PEG4-NHS ester
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]
(Z)-10-Tetradecenyl Acetate
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid

GHS Hazard Statement:	H302 (97.24%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	94.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	126.104465066
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	126.104465066
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4