Milk Composition Database: Showing metabocard for 1-Pentanol (BMDB0013036)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:40:54 UTC

Update Date

2020-06-04 19:04:56 UTC

MCDB ID

BMDB0013036

Secondary Accession Numbers

BMDB13036

Metabolite Identification

Common Name

1-Pentanol

Description

1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, 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-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol exists as a solid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans.

Structure

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

Synonyms

Value	Source
1-Pentol	ChEBI
1-Pentyl alcohol	ChEBI
Alcool amylique	ChEBI
Amyl alcohol, normal	ChEBI
Amylalkohol	ChEBI
Amylol	ChEBI
Butylcarbinol	ChEBI
N-Amyl alcohol	ChEBI
N-Amylalkohol	ChEBI
N-Butylcarbinol	ChEBI
N-C5H11OH	ChEBI
N-Pentan-1-ol	ChEBI
N-Pentyl alcohol	ChEBI
Pentanol-1	ChEBI
Pentyl alcohol	ChEBI
Pentylalkohol	ChEBI
Primary amyl alcohol	ChEBI
N-Pentanol	MeSH
N-Pentanol, 1-(13)C-labeled CPD	MeSH
N-Pentanol, aluminum salt	MeSH
N-Pentanol, barium salt	MeSH
N-Pentanol, calcium salt	MeSH
N-Pentanol, magnesium salt	MeSH
N-Pentanol, potassium salt	MeSH
N-Pentanol, sodium salt	MeSH
N-Pentanol, titanium (4+) salt	MeSH
Amyl alcohol	HMDB
Amyl alcohol (natural)	HMDB
Amyl alcohol normal	HMDB
Butyl carbinol	HMDB
C5 Alcohol	HMDB
N-Pentyl-alcohol	HMDB
Pentan-1-ol	HMDB
Pentanol	HMDB
Pentanols	HMDB
Pentasol	HMDB
Pentyl-alcohol	HMDB
Petan-1-ol	HMDB
Primary-N-amyl alcohol	HMDB
1-Pentanol	ChEBI

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

IUPAC Name

pentan-1-ol

Traditional Name

amyl alcohol

CAS Registry Number

71-41-0

SMILES

CCCCCO

InChI Identifier

InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3

InChI Key

AMQJEAYHLZJPGS-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

primary alcohol (CHEBI:44884 )
alkyl alcohol (CHEBI:44884 )
Fatty alcohols (LMFA05000112 )
a small molecule (PENTANOL )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-78.9 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22 mg/mL at 25 °C	Not Available
LogP	1.51	SANGSTER (1994)

Predicted Properties

Property	Value	Source
logP	1.47	ALOGPS
logP	1.25	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	16.84	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	3	ChemAxon
Refractivity	26.74 m³·mol⁻¹	ChemAxon
Polarizability	11.23 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	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-5244661275aa6b95b9a0	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-26fa66c5f2883093c25e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-86ba80dfb4a247abdead	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-5244661275aa6b95b9a0	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-26fa66c5f2883093c25e	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-86ba80dfb4a247abdead	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9200000000-4c1b7248f90571b974e4	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-d22868bc6f5389bbac24	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-89f22f7ad4cabb8583c7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-9e10eda056754554eb68	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-8843f2a5c4b4e08e336b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-96da06aaf672d71e1afa	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-cd983bb43429b412ca51	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-d8f4a9d417c875b7804b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c082770349cef99b1c3a	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-41140faafe096971edc4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-67b78684fcf018bcef70	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-239572d6401270d7a134	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-c25069a0af8dacf4d39d	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	2015-03-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.03 +/- 0.0111 uM	PMID: 12463694	details
Detected and Quantified	0.01 +/- 0.00491 uM	PMID: 12463694	details
Detected and Quantified	0.0033 +/- 0.00222 uM	PMID: 12463694	details
Detected and Quantified	0.2 +/- 0.5 mg/100g dry matter content	Brigitta Gaspardo...	details
Detected and Quantified	0.52 +/- 0.71 mg/100g dry matter content	Brigitta Gaspardo...	details

External Links

HMDB ID

HMDB0013036

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

1-Pentanol

METLIN ID

Not Available

PubChem Compound

6276

PDB ID

PE9

ChEBI ID

44884

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
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 1-Pentanol (BMDB0013036)

Structure for BMDB0013036 (1-Pentanol)