Bovine Metabolome Database: Showing metabocard for Propyl alcohol (BMDB0000820)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:37:05 UTC

Update Date

2020-06-04 19:55:31 UTC

BMDB ID

BMDB0000820

Secondary Accession Numbers

BMDB00820

Metabolite Identification

Common Name

Propyl alcohol

Description

1-Propanol, also known as N-propyl alcohol or ethylcarbinol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 1-propanol is considered to be a fatty alcohol lipid molecule. 1-Propanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Propanol exists in all living species, ranging from bacteria to humans. In cattle, 1-propanol is involved in the metabolic pathway called the sulfate/sulfite metabolism pathway. 1-Propanol has been found to be associated with several diseases known as ulcerative colitis, crohn's disease, irritable bowel syndrome, and nonalcoholic fatty liver disease; also 1-propanol has been linked to the inborn metabolic disorders including celiac disease.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hydroxypropane	ChEBI
1-Propanol	ChEBI
Ethyl carbinol	ChEBI
Ethylcarbinol	ChEBI
N-Propan-1-ol	ChEBI
N-Propanol	ChEBI
N-Propyl alcohol	ChEBI
N-Propylalkohol	ChEBI
Optal	ChEBI
Osmosol extra	ChEBI
Propane-1-ol	ChEBI
Propanol	ChEBI
Propanol-1	ChEBI
UN 1274	ChEBI
Propan-1-ol	Kegg
1-Propyl alcohol	HMDB
Hydroxypropane	HMDB
Propanole	HMDB
Propanolen	HMDB
Propylan-propyl alcohol	HMDB
Propylic alcohol	HMDB
1 Propanol	HMDB
Alcohol, propyl	HMDB
N Propanol	HMDB
Propyl alcohol	ChEBI

Chemical Formula

C₃H₈O

Average Molecular Weight

60.095

Monoisotopic Molecular Weight

60.057514878

IUPAC Name

propan-1-ol

Traditional Name

propanol

CAS Registry Number

71-23-8

SMILES

CCCO

InChI Identifier

InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

InChI Key

BDERNNFJNOPAEC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as primary alcohols. Primary alcohols 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

propan-1-ols (CHEBI:28831 )
Fatty alcohols (LMFA05000101 )
a primary alcohol (PROPANOL )
a short-chain alcohol (PROPANOL )

Ontology

Status

Detected and Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-126.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000.0 mg/mL	Not Available
LogP	0.25	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	0.21	ALOGPS
logP	0.36	ChemAxon
logS	0.81	ALOGPS
pKa (Strongest Acidic)	16.85	ChemAxon
pKa (Strongest Basic)	-2	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	1	ChemAxon
Refractivity	17.53 m³·mol⁻¹	ChemAxon
Polarizability	7.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-b16d56b3c4fc95e00c56	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-425940a0b79c32c50c90	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-6013791cdd19a27be85c	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-b16d56b3c4fc95e00c56	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-425940a0b79c32c50c90	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-6013791cdd19a27be85c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01u3-9000000000-a356816d910101b714f8	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0100-9300000000-b1bb388b3a8da1a92913	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-8e60a750ac016bf5f9f7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03dl-9000000000-17658e49fed270452ed4	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-03dl-9000000000-10c2ef6f2c375973e1a9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-001i-9000000000-b16d56b3c4fc95e00c56	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-001i-9000000000-16b5a3548bcbe12e38bb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-001i-9000000000-6013791cdd19a27be85c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-9000000000-06ef5e8e7805851d0737	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-03159cae015c86b655e0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-db45d3e7d2ae1653f76e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-9517aa42fced76eff1d2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f78c10cac4b60ad41988	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fb6c8a2550ff427023d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f9165cc110614db9d933	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-979f46be2c381869e59a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2e1a81e7a0d31ddc562c	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-cdf3b05a292d7d658a6f	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Colostrum
Fibroblasts
Milk
Muscle

Pathways

Name	SMPDB/Pathwhiz	KEGG
Sulfate/Sulfite Metabolism		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Milk	Detected and Quantified	9.75 +/- 6.48 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details
Milk	Detected and Quantified	13.1 +/- 5.41 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Colostrum	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Commercial Product/bacterial growth on ground beef	PMID: 22417363	details
Muscle	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Commercial Product/bacterial growth on ground beef	PMID: 22417363	details

External Links

HMDB ID

HMDB0000820

DrugBank ID

DB03175

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031044

KNApSAcK ID

Not Available

Chemspider ID

1004

KEGG Compound ID

C05979

BioCyc ID

PROPANOL

BiGG ID

Not Available

Wikipedia Link

Propan-1-ol

METLIN ID

5783

PubChem Compound

1031

PDB ID

Not Available

ChEBI ID

28831

References

Synthesis Reference

Ito, Kenji; Katao, Masaaki. Process for manufacturing propylene oxide and propyl alcohol. Jpn. Kokai Tokkyo Koho (2003), 4 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .

Showing metabocard for Propyl alcohol (BMDB0000820)

Structure for BMDB0000820 (Propyl alcohol)