Showing Compound 2-Butoxyethanol (FDB003389)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:47 UTC

Update date

2020-09-17 15:34:05 UTC

Primary ID

FDB003389

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Butoxyethanol

Description

2-Butoxyethanol, also known as butylcellosolve or 3-oxa-1-heptanol, is a primary alcohol and it also belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 2-Butoxyethanol is used in food processing as a processing aid, sanitizer, and solvent. 2-Butoxyethanol is an organic solvent with the formula C6H14O2. It is a colorless liquid with a sweet, ether-like odour. It is a butyl ether of ethylene glycol but should not be confused with it. The main use of 2-butoxyethanol is as a solvent in paints and surface coatings, followed by cleaning products and inks. Other products which contain 2-butoxyethanol include acrylic resin formulations, asphalt release agents, firefighting foam, leather protectors, oil spill dispersants, bowling pin and lane degreaser, and photographic strip solutions. 2-Butoxyethanol is a primary ingredient of various whiteboard cleaners, liquid soaps, cosmetics, dry cleaning solutions, lacquers, varnishes, herbicides, and latex paints.

CAS Number

111-76-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
2-Butossi-etanolo	HMDB
2-Butoxy ethanol	HMDB
2-BUTOXY ethanol (ethylene glycol monobutyl ether)	HMDB
2-BUTOXY ETHANOL (ETHYLENE GLYCOL MONOBUTYL ETHER)	biospider
2-Butoxy-1-ethanol	HMDB
2-Butoxy-aethanol	HMDB
2-Butoxy-aethanol(GERMAN)	biospider
2-Butoxy-ethanol	HMDB
2-Butoxyethan-1-ol	HMDB
2-Butoxyethanol (butyl cellosolve)	HMDB

Showing 1 to 10 of 85 entries

Predicted Properties

Property	Value	Source
Water Solubility	76.5 g/L	ALOGPS
logP	0.78	ALOGPS
logP	0.76	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	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	33.18 m³·mol⁻¹	ChemAxon
Polarizability	14.37 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

Chemical Formula

C6H14O2

IUPAC name

2-butoxyethan-1-ol

InChI Identifier

InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3

InChI Key

POAOYUHQDCAZBD-UHFFFAOYSA-N

Isomeric SMILES

CCCCOCCO

Average Molecular Weight

118.1742

Monoisotopic Molecular Weight

118.099379692

Classification

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ether (CHEBI:63921 )
primary alcohol (CHEBI:63921 )

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Laboratory chemical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp 171-172°	DFC
Charge	Not Available
Density	d2020 0.9	DFC
Experimental logP	0.83	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	1000 mg/mL at 20 oC	RIDDICK,JA et al. (1986)
Isoelectric point	Not Available
Mass Composition	C 60.98%; H 11.94%; O 27.08%	DFC
Melting Point	Fp -74.8°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-b90ed32396f13e81b974	Spectrum
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-cce152f1d2586d1d2b15	Spectrum
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-5b26a54363815eed68aa	Spectrum
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-b90ed32396f13e81b974	Spectrum
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-014i-0900000000-cce152f1d2586d1d2b15	Spectrum
GC-MS	2-Butoxyethanol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-5b26a54363815eed68aa	Spectrum
Predicted GC-MS	2-Butoxyethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-055e-9000000000-4bc4c78979feb7a936fd	Spectrum
Predicted GC-MS	2-Butoxyethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g70-9400000000-b1cfb4a2c8a4a3cd0444	Spectrum
Predicted GC-MS	2-Butoxyethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-06r2-9100000000-9ca55ec0519f43dd019d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-06r2-9000000000-857dde35ae681bda3d78	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-052b-9000000000-acfb670e155b8a68b222	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-052b-9000000000-0df2eaac5c037254ca71	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-ae23aebac426b1197643	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-b330ce860102fa3dad94	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0002-9000000000-96294c5d422b9ed294d9	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0002-9000000000-8f85841d89776b712641	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0005-9000000000-27894f73f5639e7aca3c	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0002-9000000000-519af6bd841092769c10	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0005-9000000000-e9b3c41bd7491284a99b	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0005-9000000000-f9118f238deda1ca2d0d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0005-9000000000-0a0d39e0f11d58fcdd39	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 40V, positive	splash10-000e-9000000000-01750c846375d7a2fd9f	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 45V, positive	splash10-000m-9000000000-8882e145f0e838ca056e	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-3900000000-7e5510dd6a2109cef737	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9300000000-243c5694676c56febada	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-599a38b76a51e584e4fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-6ab24f579d778a4b37ee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9400000000-546a6675ceaed44aa642	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-178f016dcc4e654a65c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-89ce4eae9d67a431b7cf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0600-9200000000-b5f9f7dbea4d41cbd8dd	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-7fefeb01f6629d79f190	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-ef6d91db183f65996c39	2021-09-23	View Spectrum