Showing Compound 1-Pentanol (FDB008230)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:59 UTC

Update date

2019-11-26 03:02:18 UTC

Primary ID

FDB008230

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Pentanol

Description

Widely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient 1-Pentanol, (or n-pentanol, pentan-1-ol), is an alcohol with five carbon atoms and the molecular formula C5H12O. 1-Pentanol is a colorless liquid with an unpleasant aroma. There are 7 other structural isomers of pentanol (see amyl alcohol). The ester formed from butanoic acid and 1-pentanol, pentyl butyrate, smells like apricot. The ester formed from acetic acid and 1-pentanol, amyl acetate (pentyl acetate), smells like banana. 1-Pentanol is found in many foods, some of which are potato, pineapple, rosemary, and blackcurrant.

CAS Number

71-41-0

Structure

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

Synonyms

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Showing 1 to 10 of 49 entries

Predicted Properties

Property	Value	Source
Water Solubility	37.2 g/L	ALOGPS
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H12O

IUPAC name

pentan-1-ol

InChI Identifier

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

InChI Key

AMQJEAYHLZJPGS-UHFFFAOYSA-N

Isomeric SMILES

CCCCCO

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

Classification

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 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Source:

Biological:

Plant:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp13 49-50°	DFC
Charge	Not Available
Density	d204 0.82	DFC
Experimental logP	1.51	SANGSTER (1994)
Experimental pKa	Not Available
Experimental Water Solubility	22 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 68.13%; H 13.72%; O 18.15%	DFC
Melting Point	Mp -79°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-c25069a0af8dacf4d39d	2015-03-01	View Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-5244661275aa6b95b9a0	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-26fa66c5f2883093c25e	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-86ba80dfb4a247abdead	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-5244661275aa6b95b9a0	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-a8f61d2d09e6d85a0da6	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-26fa66c5f2883093c25e	Spectrum
GC-MS	1-Pentanol, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-86ba80dfb4a247abdead	Spectrum
Predicted GC-MS	1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-e8d9380a14b5b0b3b4a9	Spectrum
Predicted GC-MS	1-Pentanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9200000000-4c1b7248f90571b974e4	Spectrum
Predicted GC-MS	1-Pentanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-d22868bc6f5389bbac24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-89f22f7ad4cabb8583c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-9e10eda056754554eb68	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-8843f2a5c4b4e08e336b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-96da06aaf672d71e1afa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-cd983bb43429b412ca51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-d8f4a9d417c875b7804b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-c082770349cef99b1c3a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-41140faafe096971edc4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-67b78684fcf018bcef70	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-239572d6401270d7a134	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

44884

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13036

CRC / DFC (Dictionary of Food Compounds) ID

DDT84-S:DDT84-S

EAFUS ID

187

Dr. Duke ID

BIGG ID

Not Available

KNApSAcK ID

C00035784

HET ID

PE9

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Asparagus	Expected but not quantified	Not Available	Tressl, R., Bahri, D., Holzer, M. & Kossa, T. (1977b) Formation of flavor components in asparagus. 2. Formation of flavor components in cooked asparagus. Journal of Agricultural and Food Chemistry 25, 459-463 https://pubs.acs.org/doi/abs/10.1021/jf60211a048
Beer	0.000 - 26.365	13.183	MANUAL, 31009997
Blackberry	Expected but not quantified	Not Available	Dimitris N. Georgilopoulos and Annie N. Gallois. Aroma compounds of fresh blackberries (Rubus laciniata L.) Zeitschrift fur Lebensmittel-Untersuchung und Forschung, 1987, 184(5), 374-380. https://link.springer.com/content/pdf/10.1007/BF01126660.pdf, Dimitris N. Georgilopoulos and Annie N. Gallois. Volatile flavour compounds in heated blackberry juices. Z LebensmUnters Forsch (1987) 185:299-306, Hans-Ulrich Humpf and Peter Schreier. Bound aroma compounds from the fruit and the leaves of blackberry (Rubus laciniata L.) J. Agrie. FoodChem. 1991, 39. 1830-1832 https://pubs.acs.org/doi/pdf/10.1021/jf00010a028
Cherry tomato	Expected but not quantified	Not Available	MANUAL
Mung bean	Expected but not quantified	Not Available	10995351
Pear	Expected but not quantified	Not Available	D. E. Heinz and W. C. Jennings. Volatile components of Bartlett Pear. V. Journal of Food Sci., 1966, 31(1), 69-80
Prickly pear	Expected but not quantified	Not Available	Robert A. Flath, and Juan M. Takahashi. Volatile constituents of prickly pear (Opuntia ficus indica Mill., de Castilla variety). J. Agric. Food Chem., 1978, 26 (4), pp 835-837. DOI: 10.1021/jf60218a053
Red wine	0.01790 - 0.01790 mg/L	0.01790 mg/L	Guo Cheng, Ye Liu, Tai-Xin Yue and Zhen-Wen Zhang. Comparison between aroma compounds in wines from four Vitis vinifera grape varieties grown in different shoot positions. Food Sci. Technol, Campinas, 35(2): 237-246, Apr.-Jun. 2015. http://dx.doi.org/10.1590/1678-457X.6438
Soy bean	Expected but not quantified	Not Available	10995351
Sweet cherry	Expected but not quantified	Not Available	J. P. Mattheis, D. A. Buchanan, and J. K. Fellman Volatile Constituents of Bing Sweet Cherry Fruit following Controlled Atmosphere Storage. J. Agric. Food Chem. 1997, 45, 212-216, James P. Mattheis, David A. Buchanan and John K. Fellman. Volatile Compounds Emitted by Sweet Cherries (Prunus avium Cv. Bing) during Fruit Development and Ripening. J. Agrie. FoodChem. 1992, 40, 471-474

Showing 1 to 10 of 67 entries

Biological Effects and Interactions

Health Effects / Bioactivities

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Descriptor	ID	Definition	Reference
central nervous system toxic	50910	A poison that interferes with the functions of the nervous system.	DUKE
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
irritant			DUKE
narcotic	35482	A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.	DUKE
nephrotoxic	50909	A role played by a chemical compound exihibiting itself through the ability to induce damage to the kidney in animals.	DUKE
perfume	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
pulmonotoxic	52209	A role played by the molecular entity or part thereof which causes the development of a pathological process.	DUKE

Showing 1 to 7 of 7 entries

Enzymes

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Name	Gene Name	UniProt ID
Acid phosphatase-like protein 2	ACPL2	Q8TE99
Acyl-CoA wax alcohol acyltransferase 2	AWAT2	Q6E213
Alcohol dehydrogenase [NADP(+)]	AKR1A1	P14550
Beta-glucuronidase	GUSB	P08236
Carboxylesterase 5A	CES5A	Q6NT32
Cocaine esterase	CES2	O00748
Fatty acyl-CoA reductase 2	FAR2	Q96K12
Lecithin retinol acyltransferase	LRAT	O95237
Liver carboxylesterase 1	CES1	P23141
Lysosomal acid phosphatase	ACP2	P11117

Showing 1 to 10 of 20 entries

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
balsam	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsamic	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fusel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695