InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

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Inherent Properties, Identifiers and References

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ChemSpider ID:	7802
Empirical Formula:	C₈H₁₆O
Molecular Weight:	128.212
Nominal Mass:	128 Da
Average Mass:	128.212 Da
Monoisotopic Mass:	128.120115 Da

Systematic Name:

octan-2-one

SMILES:

O=C(C)CCCCCC

InChI:

InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

InChIKey:

ZPVFWPFBNIEHGJ-UHFFFAOYAR

Original Reference(s)

Data Source	External ID(s)
ChemDB	3969577
ChemExper Chemical Directory	HiDH@@RYuVjj@@
ChemIDplus	000111137, 027457187, 058053502
ChemPacific	32952
DiscoveryGate	8093
DTP/NCI	3712, 5936
EPA DSSTox	237_EPAFHM_v4b
Food and Agriculture Organization of the United Nations	3125, Octan-2-one
Journal of Heterocyclic Chemistry	19930081_8E
NIST	2931718563
NIST Chemistry WebBook	2931718563
PubChem	8093
Ryan Scientific	LTBB001868
Single Depositions	2-octanone
Thomson Pharma	00495942
ZINC	ZINC01672808

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Supplemental Information

User Data

experimental physchem properties

Boiling Point: 174-175

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Specific Gravity: 0.813-0.819

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.414-1.418

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Appearance: colourless to pale yellow liquid with an apple-like odour

Visual appearance of the given substance.

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

111-13-7[RN]

2-OCTANONE

2-Oxooctane

Hexyl methyl ketone

Methyl hexyl ketone

Methyl n-hexyl ketone

n-Hexyl methyl ketone

Octan-2-one

Octanone

203-837-1[EINECS]

27457-18-7[RN]

2-Octanone (natural)

4-01-00-03339 (Beilstein Handbook Reference)

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

AI3-05617

BRN 0635843

FEMA No. 2802

FEMA Number 2802

HSDB 5545

NSC 3712

NSC3712

NSC5936

ZINC01672808

Predicted Properties

LogP:	ACD/LogP: 2.50 XLogP: 2.70 ALOGPS: 2.54	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.5	ACD/LogD (pH 7.4):	2.5
ACD/BCF (pH 5.5):	46.73	ACD/BCF (pH 7.4):	46.73
ACD/KOC (pH 5.5):	545.37	ACD/KOC (pH 7.4):	545.37
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.41	Molar Refractivity:	39.14 cm³
Molar Volume:	157.7 cm³	Polarizability:	15.51 10^-24cm³
Surface Tension:	25.8 dyne/cm	Density:	0.812 g/cm³
Flash Point:	62.8 °C	Enthalpy of Vaporization:	39.26 kJ/mol
Boiling Point:	173.1 °C at 760 mmHg	Vapour Pressure:	1.72 mmHg at 25°C

Spectra

Type: HNMR

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Type: CNMR

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