AFCDB: n-propanol (FDB031044)

Record Information

Version

1.0

Creation date

2015-05-07 20:52:02 UTC

Update date

2019-11-26 03:22:05 UTC

Primary ID

FDB031044

Secondary Accession Numbers

FDB008280

Chemical Information

FooDB Name

n-propanol

Description

Propyl alcohol, also known as propanol or ethylcarbinol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, propyl alcohol is considered to be a fatty alcohol lipid molecule. Propyl alcohol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Propyl alcohol can be found in a number of food items such as cashew nut, chinese mustard, greenthread tea, and chayote, which makes propyl alcohol a potential biomarker for the consumption of these food products. Propyl alcohol can be found primarily in blood, feces, and saliva, as well as in human fibroblasts tissue. Propyl alcohol exists in all eukaryotes, ranging from yeast to humans. In humans, propyl alcohol is involved in the sulfate/sulfite metabolism. Propyl alcohol is also involved in sulfite oxidase deficiency, which is a metabolic disorder. 1-Propanol, n-propanol, or propan-1-ol : CH3CH2CH2OH, the most common meaning 2-Propanol, Isopropyl alcohol, isopropanol, or propan-2-ol : (CH3)2CHOH .

CAS Number

71-23-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	391 g/L	ALOGPS
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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H8O

IUPAC name

propan-1-ol

InChI Identifier

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

InChI Key

BDERNNFJNOPAEC-UHFFFAOYSA-N

Isomeric SMILES

CCCO

Average Molecular Weight

60.095

Monoisotopic Molecular Weight

60.057514878

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

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Fibroblast

Biofluid and excreta:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-cdf3b05a292d7d658a6f	2015-03-01	View Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-b16d56b3c4fc95e00c56	Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-425940a0b79c32c50c90	Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-6013791cdd19a27be85c	Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-b16d56b3c4fc95e00c56	Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-425940a0b79c32c50c90	Spectrum
GC-MS	1-Propanol, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-6013791cdd19a27be85c	Spectrum
Predicted GC-MS	1-Propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01u3-9000000000-a356816d910101b714f8	Spectrum
Predicted GC-MS	1-Propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0100-9300000000-b1bb388b3a8da1a92913	Spectrum
Predicted GC-MS	1-Propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Propanol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-8e60a750ac016bf5f9f7	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03dl-9000000000-17658e49fed270452ed4	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-03dl-9000000000-10c2ef6f2c375973e1a9	2012-07-24	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-001i-9000000000-b16d56b3c4fc95e00c56	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-001i-9000000000-16b5a3548bcbe12e38bb	2012-08-31	View Spectrum
MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-001i-9000000000-6013791cdd19a27be85c	2012-08-31	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ox-9000000000-06ef5e8e7805851d0737	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-03159cae015c86b655e0	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-db45d3e7d2ae1653f76e	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-9517aa42fced76eff1d2	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f78c10cac4b60ad41988	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-fb6c8a2550ff427023d8	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-28b1a4f33a69b25b3b12	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f9165cc110614db9d933	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-979f46be2c381869e59a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5381c9dfee7dd1735ffd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2e1a81e7a0d31ddc562c	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 500 MHz, H₂O, experimental)	Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
alcohol	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
pungent	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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

n-propanol (FDB031044)

Structure for FDB031044 (n-propanol)