2-Octanone - CAS 111-13-7

Technical Data

IUPAC Name:	octan-2-one
Description:	2-Octanone (CAS# 111-13-7) is a reagent used as a fragrance and flavoring ingredient.
Molecular Weight:	128.21
Molecular Formula:	C8H16O
Canonical SMILES:	CCCCCCC(=O)C
InChI:	InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChI Key:	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
Boiling Point:	172.50 °C (EPI 4.0)
Melting Point:	-16°C
Flash Point:	55°C
Purity:	97.5 %
Density:	0.819 g/cm³
Solubility:	H2O=884.2mg/L @ 25 °C; soluble in alcohol.
Appearance:	Colorless to pale yellow liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00009540
LogP:	2.54580
Refractive Index:	1.414 : 1.418 at 20 deg C
Stability:	Stable. Incompatible with strong oxidizing agents. Flammable.
Vapor Pressure:	1.35 [mmHg]

GHS Hazard Statement:	H226 (99.78%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021123110-A1	Semi-solid natural perfume	20191220
WO-2021123144-A1	Pro-perfume compositions	20191220
WO-2021123229-A1	Synthesis of lactone derivatives and their use in the modification of proteins	20191220
WO-2021125160-A1	Photosensitive resin composition, partition wall, organic electroluminescent element and image display device	20191220

PMID	Publication Date	Title	Journal
21981004	20120501	Evaluation of the use of Syzygium cumini fruit extract as an antioxidant additive in orange juice and its sensorial impact	International journal of food sciences and nutrition
22517642	20120301	Analysis of quinolones by voltage-assisted liquid-phase microextraction combined with LC-MS	Journal of separation science
22079751	20120101	Evaluation of parallel milliliter-scale stirred-tank bioreactors for the study of biphasic whole-cell biocatalysis with ionic liquids	Journal of biotechnology
22182210	20120101	Color, lipid oxidation, sensory quality, and aroma compounds of beef steaks displayed under different levels of oxygen in a modified atmosphere package	Journal of food science
22489153	20120101	Valuable nutrients and functional bioactives in different parts of olive (Olea europaea L.)-a review	International journal of molecular sciences

Complexity:	76.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.120115130
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	128.120115130
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4