P. aeruginosa Metabolome Database: n-butanol (PAMDB120452)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB120452

Identification

Name:

n-butanol

Description:

A primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

1-Butanol
1-BUTANOL
1-butyl alcohol
1-hydroxybutane
BuOH
butan-1-ol
n-butan-1-ol
n-Butanol
n-butyl alcohol
n-Butylalkohol
propyl carbinol

Chemical Formula:

C₄H₁₀O

Average Molecular Weight:

74.122

Monoisotopic Molecular Weight:

74.073166

InChI Key:

LRHPLDYGYMQRHN-UHFFFAOYSA-N

InChI:

InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

CAS number:

71-36-3

IUPAC Name:

butan-1-ol

Traditional IUPAC Name:

butanol

SMILES:

CCCCO

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:28885 )
alkyl alcohol (CHEBI:28885 )
Fatty alcohols (LMFA05000109 )
a primary alcohol (BUTANOL )

Physical Properties

State:

Liquid

Charge:

Melting point:

-89.8 °C

Experimental Properties:

Property	Value	Reference
Melting Point	-89.8 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	63.2 mg/mL at 25 °C	Not Available
LogP	0.88	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
Water Solubility	158.0 mg/mL	ALOGPS
logP	0.84	ALOGPS
logP	0.81	ChemAxon
logS	0.33	ALOGPS
pKa (Strongest Acidic)	16.95	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.13 m³·mol^-1	ChemAxon
Polarizability	9.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

n-butanol + NAD+ → Butanal + NADH + Hydrogen ion

Pathways:

Not Available

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-052f-9000000000-69148177e3417cc669fd	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-052f-9000000000-7ebca2648ffd63942337	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-055f-9000000000-7e23cd40dde01cb89b6f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9000000000-53a465f38bad658bb673	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9145b21c5f3ae37774e0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-686e7cdc50d3fda3a0ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-9000000000-53a465f38bad658bb673	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9145b21c5f3ae37774e0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-686e7cdc50d3fda3a0ff	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-61d09b30d6a547d109fc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-4d4d1c2159c658c4ee24	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-2119b542a1efb8432d12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-61d09b30d6a547d109fc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-4d4d1c2159c658c4ee24	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-2119b542a1efb8432d12	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-054o-9000000000-061591a78bc1cdeda799	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available

References

References:

Frederickx C, Dekeirsschieter J, Verheggen FJ, Haubruge E (2014)Host-habitat location by the parasitoid, Nasonia vitripennis Walker (Hymenoptera: Pteromalidae). Journal of forensic sciences 59, Pubmed: 23980702
Liebich HM, Buelow HJ, Kallmayer R (1982)Quantification of endogenous aliphatic alcohols in serum and urine. Journal of chromatography 239, Pubmed: 7096503

Synthesis Reference:

Tsuchida, Takashi; Sakuma, Shuji. Ethanol to 1-butanol on hydroxyapatite. Shokubai (2007), 49(3), 238-243.

Material Safety Data Sheet (MSDS)

Download (PDF)

Links

External Links:

Resource	Link
METABOLIGHTS	MTBLC28885
HMDB	HMDB04327
DRUGBANK	DB02145
CHEMSPIDER	258
CHEBI	28885
PUBCHEM	263
LIGAND-CPD	C06142
CAS	71-36-3

n-butanol (PAMDB120452)

Structure for n-butanol (PAMDB120452)