ContaminantDB: Propylene glycol monobutyl ether

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:41:41 UTC

Update Date

2026-08-23 22:38:31 UTC

Accession Number

CHEM011596

Identification

Common Name

Propylene glycol monobutyl ether

Class

Small Molecule

Description

Propylene glycol monobutyl ether is an organic oxygen compound with the chemical formula C7H16O2 and an average molecular weight of 132.20 g/mol. Propylene glycol monobutyl ether belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial settings, this compound serves as a solvent and a chemical reaction regulator. It is identified in five recorded sources, including household cleaning and consumer products such as soap dispensers. Additionally, it is found in building and construction materials, specifically floors and roofs, as well as in electrical and electronic equipment, including power cables and communication cables or conductors.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₇H₁₆O₂

Average Molecular Mass

132.203 g/mol

Monoisotopic Mass

132.115 g/mol

CAS Registry Number

29387-86-8

IUPAC Name

1-butoxypropan-1-ol

Traditional Name

1-butoxypropan-1-ol

SMILES

CCCCOC(O)CC

InChI Identifier

InChI=1S/C7H16O2/c1-3-5-6-9-7(8)4-2/h7-8H,3-6H2,1-2H3

InChI Key

IDQBJILTOGBZCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hemiacetals. Hemiacetals are compounds comprising the hemiacetal functional group, with the general formula R2C(OH)OR' ( R' not Hydrogen ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Hemiacetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Hemiacetal
Hydrocarbon derivative
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	29.7 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.73	ChemAxon
logS	-0.65	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.3 m³·mol⁻¹	ChemAxon
Polarizability	16.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-053r-6900000000-09d298ea7b11a7e04a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-091589c70096c3b1f927	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-28b343f590ef9cb5259d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-9700000000-0bf0d44b007d3e716fe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9100000000-ace644a3bdedc68181b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-a053546b045c20729050	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3032854

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Propylene glycol monobutyl ether (CHEM011596)

Structure for CHEM011596: Propylene glycol monobutyl ether