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

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Inherent Properties, Identifiers and References

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ChemSpider ID:	7016
Empirical Formula:	C₅H₁₀O
Molecular Weight:	86.1323
Nominal Mass:	86 Da
Average Mass:	86.1323 Da
Monoisotopic Mass:	86.073165 Da

Systematic Name:

pentan-3-one

SMILES:

O=C(CC)CC

InChI:

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

InChIKey:

FDPIMTJIUBPUKL-UHFFFAOYAJ

Original Reference(s)

Data Source	External ID(s)
ChemDB	3969480
ChemIDplus	000096220
ChemPacific	32863
DiscoveryGate	7288
DTP/NCI	8653
EPA DSSTox	130_EPAFHM_v4b, 276_HPVCSI_v2c
LipidMAPS	LMFA12000001
NIOSH	SA8050000
NIST	1210415801
NIST Chemistry WebBook	1210415801
NMRShiftDB	10008778
Oxford University Chemical Safety Data	N/A, N/A
PubChem	7288
Ryan Scientific	LTBB001352
Single Depositions	3-pentanone
Thomson Pharma	00061212
ZINC	ZINC01648158

Disclaimer (Details...)

Supplemental Information

User Data

experimental physchem properties

Melting Point: -40 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 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: 12 C

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: -44F

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

Solubility: 5%

No description available

Ionization Potential: 9.32 eV

No description available

miscellaneous

Appearance: Colorless liquid with an acetone-like odor.

Visual appearance of the given substance.

First Aid: Eye: Irrigate immediately Skin: Soap wash 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, respiratory system; cough, sneezing

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Strong oxidizers, alkalis, mineral acids, (hydrogen peroxide + nitric acid)

No description available

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

No description available

Exposure Limits: NIOSH REL : TWA 200 ppm (705 mg/m 3 ) OSHA PEL ?: none

No description available

miscellaneous

Appearance: colourless liquid

Visual appearance of the given substance.

Stability: Stable. Highly flammable. Readily forms explosive mixtures with air. Incompatible with strong bases, reducing agents, strong oxidizing agents.

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

Toxicity: ORL-RAT LD50 2140 mg kg-1, ORL-MUS LD50 3100 mg kg-1, IVN-MUS LD50 513 mg kg-1, SKN-RBT LD50 20 ml 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

Names and Synonyms

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

202-490-3[EINECS]

3-PENTANONE

96-22-0[RN]

Diethyl ketone

DIETHYLKETONE

Dimethylacetone

Ethyl ketone

Methacetone

Methylbutanone

Methylbutanone (VAN)

Pentan-3-one

Propione

U 25,354

148584-48-9[RN]

202-491-9[EINECS]

247-787-9[EINECS]

26545-73-3[RN]

26602-95-9[RN]

27988-86-9[RN]

4-01-00-01491 (Beilstein Handbook Reference)

96-23-1[RN]

DEK

Diethyl ketone [UN1156] [Flammable liquid]

dimethyl acetone

Ethyl propionyl

Metacetone

Pentanone-3

Database ID(s)

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

AI3-14899

AI3-24337

BRN 1732063

c0018

C14399

CCRIS 953

HSDB 5301

HSDB 5302

LMFA12000001

NCGC00091689-01

NSC 70982

NSC 8653

NSC70982

NSC8653

UN1156

ZINC01648158

ZINC01696572

Predicted Properties

LogP:	ACD/LogP: 0.91 XLogP: 0.70 ALOGPS: 1.19	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.91	ACD/LogD (pH 7.4):	0.91
ACD/BCF (pH 5.5):	2.87	ACD/BCF (pH 7.4):	2.87
ACD/KOC (pH 5.5):	74.05	ACD/KOC (pH 7.4):	74.05
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.383	Molar Refractivity:	25.24 cm³
Molar Volume:	108.1 cm³	Polarizability:	10 10^-24cm³
Surface Tension:	22.6 dyne/cm	Density:	0.796 g/cm³
Flash Point:	12.8 °C	Enthalpy of Vaporization:	34.03 kJ/mol
Boiling Point:	101 °C at 760 mmHg	Vapour Pressure:	35.8 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 10, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.87
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.42
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.39
Metalloenzymes	ADA, adenosine deaminase	1stw	0.33
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVPR, HIV protease	1hpx	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase