Propyl Nitrate (CED0025485)

Record Information

Version

1.0

Creation Date

2016-05-20 14:56:50 UTC

Update Date

2026-08-22 13:42:14 UTC

Accession Number

CHEM015996

Identification

Common Name

Propyl Nitrate

Class

Small Molecule

Description

Propyl Nitrate (C3H7NO3) is an organic compound with an average molecular weight of 105.09 g/mol. Propyl Nitrate belongs to the organic nitrates, a subclass of organic oxoanionic compounds within the organic compounds. This substance is classified as an organic oxygen compound. It has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Antennas).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propyl nitric acid	Generator
1-Nitrooxy-propane	ChEMBL
Nitric acid, propyl ester	MeSH
N-Propyl nitrate	MeSH
N-PROPYL nitric acid	Generator
Propyl nitrate	MeSH

Chemical Formula

C₃H₇NO₃

Average Molecular Mass

105.093 g/mol

Monoisotopic Mass

105.043 g/mol

CAS Registry Number

627-3-4

IUPAC Name

propyl nitrate

Traditional Name

1-propylnitrate

SMILES

CCCON(=O)=O

InChI Identifier

InChI=1S/C3H7NO3/c1-2-3-7-4(5)6/h2-3H2,1H3

InChI Key

JNTOKFNBDFMTIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organic oxoanionic compounds

Sub Class

Organic nitrates

Direct Parent

Alkyl nitrates

Alternative Parents

Substituents

Alkyl nitrate
Organic nitro compound
Organic nitric acid or derivatives
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.66 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.29	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.23 m³·mol⁻¹	ChemAxon
Polarizability	9.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9700000000-a346bf15454881c275b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-d4827cde75c9860c267d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-ab0cffca58781f6f4ddb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udr-8900000000-6f61c1b0556d1f1e1178	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-9300000000-b7588d32443c0a7a7573	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052p-9000000000-1fe1e728df9dd3c40639	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
234.0	Log mg/kg	[130:420]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
671	Airplanes And Helicopters	Aviation & Aerospace	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	123.391
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	58.2312
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	5048.21
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	984.17
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4640.12
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4945.68
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5071.41
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	13.6236
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5703.47
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4558.62
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	557.011
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	4045.67
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	5601.33
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	6763.7
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	2891.94
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	3320.19
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	5993.77
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	5999.06
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	2152.45
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	4971.76
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	5787.31
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	5779.29
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	2455.83
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	6326.49
Click to view 3D structure	Neurotensin receptor type 1	P30989	Humans	Predicted (SEA)	4188.91