InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

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Inherent Properties, Identifiers and References

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ChemSpider ID:	7607
Empirical Formula:	C₅H₁₀O
Molecular Weight:	86.1323
Nominal Mass:	86 Da
Average Mass:	86.1323 Da
Monoisotopic Mass:	86.073165 Da

Systematic Name:

pentan-2-one

SMILES:

O=C(C)CCC

InChI:

InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

InChIKey:

XNLICIUVMPYHGG-UHFFFAOYAJ

Original Reference(s)

Data Source	External ID(s)
ChEBI	CHEBI:16472
ChemDB	3969540
ChemExper Chemical Directory	sGQ@@dsmT@@
ChemIDplus	000107879
ChemPacific	32242
DiscoveryGate	7895
DTP/NCI	5350
Egon Willighagen	N/A
EPA DSSTox	198_EPAFHM_v4b, 251_HPVISD_v1b, 454_HPVCSI_v2c, 375_NTPBSI_v2b
Food and Agriculture Organization of the United Nations	3140, Pentan-2-one
Journal of Heterocyclic Chemistry	19720207_3E
KEGG	C01949
NIOSH	SA7875000
NIST	233816404
NIST Chemistry WebBook	233816404
NMRShiftDB	10016750
Oxford University Chemical Safety Data	N/A, N/A
PubChem	7895
Ryan Scientific	LTBB001864
Single Depositions	2-pentanone
Thomson Pharma	00056737
ZINC	ZINC00901192

Disclaimer (Details...)

Supplemental Information

Links & References

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

User Data

experimental physchem properties

Melting Point: -78 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 215F

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

Boiling Point: 102

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

Boiling Point: 100 - 110 C

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

Flash Point: 45F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 7 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Freezing Point: -108F

No description available

Specific Gravity: 0.81

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

Specific Gravity: 0.801-0.806

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: 1.387-1.392

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

logP: 0.91

No description available

Solubility: 6%

No description available

Ionization Potential: 9.39 eV

No description available

Vapor Pressure: 27 mmHg

No description available

miscellaneous

Appearance: Colorless to water-white liquid with a characteristic acetone-like odor.

Visual appearance of the given substance.

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Highly flammable - note low flashpoint. Incompatible withstrong bases, oxidizing agents, reducing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 800 mg kg-1, SKN-RBT LD50 6500 mg kg-1, ORL-MAM LD50 3700 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; headache; dermatitis; narcosis, coma

No description available

Target Organs: Eyes, skin, respiratory system, central nervous system

No description available

Incompatibilities and Reactivities: Oxidizers, bromine trifluoride

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation

No description available

Exposure Limits: NIOSH REL : TWA 150 ppm (530 mg/m 3 ) OSHA PEL ?: TWA 200 ppm (700 mg/m 3 )

No description available

miscellaneous

Appearance: colourless to pale yellow, mobile liquid with an ethereal, fruity 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

107-87-9[RN]

2-Pentanone

Ethyl acetone

Ethylacetone

Methyl n-propyl ketone

METHYL PROPYL KETONE

PENTAN-2-ONE

Pentanone[Wiki]

Propyl methyl ketone

.beta.-Butylene glycol

1,3-Butanediol, (.+/-.)-

1,3-Butylene glycol

1,3-Butylenglykol[German]

beta-Butylene glycol

BUTANEDIOL,1,3-

Butylene glycol

Methyltrimethylene glycol

0-01-00-00477 (Beilstein Handbook Reference)

107-88-0[RN]

18826-95-4[RN]

203-528-1[EINECS]

203-529-7[EINECS]

228-532-0[EINECS]

24621-61-2[RN]

246-363-0[EINECS]

2-Pentanone (natural)

4-01-00-03271 (Beilstein Handbook Reference)

6290-03-5[RN]

Methyl propyl ketone [UN1249] [Flammable liquid]

Methyl-n-propyl ketone

Methyl-propyl-cetone

Metylopropyloketon

MPK

Database ID(s)

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

AI3-11077

AI3-32118

BRN 0506058

BRN 1731276

C01949

Caswell No. 128GG

CHEBI:16472

FEMA No. 2842

FEMA Number 2842

HSDB 153

HSDB 158

LS-2597

NSC 402145

NSC 5350

NSC402145

NSC5350

NSC6966

UN1249

ZINC00901192