1,1,1,3,3-Pentafluoropropane (CED0023601)

Record Information

Version

1.0

Creation Date

2016-05-19 03:55:16 UTC

Update Date

2026-05-14 19:30:15 UTC

Accession Number

CHEM012422

Identification

Common Name

1,1,1,3,3-Pentafluoropropane

Class

Small Molecule

Description

1,1,1,3,3-Pentafluoropropane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C3H3F5 and an average molecular weight of 134.05 g/mol. In industrial applications, 1,1,1,3,3-Pentafluoropropane is utilized as a solvent, a deodorizer, and as non-motive propellants serving as blowing agents. It is used in the production of plastics, specifically polyurethane and polystyrene. The compound is released from or found in six recorded sources, including electrical and electronic equipment such as electric switches, coils, and antennas, as well as building and construction materials including tents or canopies, roofs, and ceilings.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
HFC 245Fa	HMDB
HFC-245Fa	HMDB

Chemical Formula

C₃H₃F₅

Average Molecular Mass

134.049 g/mol

Monoisotopic Mass

134.015 g/mol

CAS Registry Number

460-73-1

IUPAC Name

1,1,1,3,3-pentafluoropropane

Traditional Name

hfc-245fa

SMILES

FC(F)CC(F)(F)F

InChI Identifier

InChI=1S/C3H3F5/c4-2(5)1-3(6,7)8/h2H,1H2

InChI Key

MSSNHSVIGIHOJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organofluorides

Sub Class

Not Available

Direct Parent

Organofluorides

Alternative Parents

Substituents

Hydrofluorocarbon
Hydrocarbon derivative
Organofluoride
Alkyl halide
Alkyl fluoride
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	13.4 g/L	ALOGPS
logP	1.52	ALOGPS
logP	1.49	ChemAxon
logS	-1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	16.43 m³·mol⁻¹	ChemAxon
Polarizability	6.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0uyi-9500000000-5f9f01053fc7f13f4217	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-1900000000-a5ea78bb847b58e58354	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-13be4cf24f76b1965b5e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9100000000-84bf0f32d658df3c3767	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-04fcf2a925bf3408e8d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-702dc8d0686319d3efea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-6900000000-482d278e2b3fb68a7d30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-dfebe684095a5589497d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0900000000-4a990dace8b817a44138	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-5900000000-908d134233532c19102c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-4db26e4fcbc7135dc4ac	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-05aca958186179a22a3b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-4db26e4fcbc7135dc4ac	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
608.0	Log mg/kg	[340:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
594	Ship Hulls	Marine, shipping & aquaculture	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available

Pathways

1 pathway

Pentafluoropropane Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	4538.53
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	290.222
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	7315.8
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase zeta	P23471	Humans	Predicted (SEA)	862.336
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	363.244
Click to view 3D structure	AP2-associated protein kinase 1	Q2M2I8	Humans	Predicted (SEA)	7740.16
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7781.57
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	458.298
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	7692.2
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	310.696
Click to view 3D structure	Monoacylglycerol lipase ABHD6	Q9BV23	Humans	Predicted (SEA)	7396.38
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	7781.34
Click to view 3D structure	BMP-2-inducible protein kinase	Q9NSY1	Humans	Predicted (SEA)	7748.64
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 1	Q9BUB5	Humans	Predicted (SEA)	7736.03
Click to view 3D structure	Ornithine decarboxylase	P09057	Rattus norvegicus	Predicted (SEA)	4.20386
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7781.65
Click to view 3D structure	Platelet-activating factor acetylhydrolase	Q13093	Humans	Predicted (SEA)	6389.79
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7782.66
Click to view 3D structure	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	475.814
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	34.6429
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	227.865
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	6443.19
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	6626.06
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	7678.27
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	1276.26