Metabolite 2-butoxyethanol

Name

2-butoxyethanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

I0P9XEZ9WV

CAS number

Not Available

Weight

Average: 118.1742
Monoisotopic: 118.099379692

Chemical Formula

C₆H₁₄O₂

InChI Key

POAOYUHQDCAZBD-UHFFFAOYSA-N

InChI

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

IUPAC Name

2-butoxyethan-1-ol

SMILES

CCCCOCCO

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-055e-9000000000-4bc4c78979feb7a936fd
GC-MS Spectrum - EI-B	GC-MS	splash10-0a4i-9000000000-b90ed32396f13e81b974
GC-MS Spectrum - CI-B	GC-MS	splash10-014i-0900000000-cce152f1d2586d1d2b15
GC-MS Spectrum - EI-B	GC-MS	splash10-0a4i-9000000000-5b26a54363815eed68aa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-9000000000-30ec14cb2a8e0b0f3553
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-9000000000-1c3f1e0e443a6030da47
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-9000000000-abb1bb94a8fa97cb060a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9000000000-5b70529224a1557eb66f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-80ae03f37c39e4cd21ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9000000000-ffb58ef4edc665b8cae4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	125.3354296	predicted	DarkChem Lite v0.1.0
[M-H]-	125.0967296	predicted	DarkChem Lite v0.1.0
[M-H]-	125.1496296	predicted	DarkChem Lite v0.1.0
[M-H]-	131.58864	predicted	DeepCCS 1.0 (2019)
[M+H]+	125.3285296	predicted	DarkChem Lite v0.1.0
[M+H]+	125.1624296	predicted	DarkChem Lite v0.1.0
[M+H]+	125.3307296	predicted	DarkChem Lite v0.1.0
[M+H]+	134.4641	predicted	DeepCCS 1.0 (2019)
[M+Na]+	125.1045296	predicted	DarkChem Lite v0.1.0
[M+Na]+	125.0213296	predicted	DarkChem Lite v0.1.0
[M+Na]+	125.1260296	predicted	DarkChem Lite v0.1.0
[M+Na]+	142.88412	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties