1-propanol (YMDB01395)

Identification

YMDB ID

YMDB01395

Name

1-propanol

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

1-Propanol is a primary alcohol with the molecular formula of C3H8O, and a structural formula of CH3CH2CH2OH. It is also known as propan-1-ol, 1-propyl alcohol, n-propyl alcohol, n-propanol, or simply propanol. It is an isomer of isopropanol (2-propanol). It is used as a solvent in the pharmaceutical industry, and for resins and cellulose esters. It is formed naturally in small amounts during many fermentation processes. [Wikipedia]

Structure

MOL SDF PDB SMILES InChI

Synonyms

1-Hydroxypropane
1-Propanol
1-Propyl alcohol
Alcool propilico
Alcool propylique
ethyl carbinol
Ethylcarbinol
Hydroxypropane
n-C3H7OH
n-Propan-1-ol
n-Propanol
n-Propyl alcohol
n-Propyl alkohol
n-Propylalkohol
Optal
Osmosol extra
Propan-1-ol
Propane-1-ol
Propanol
Propanol-1
Propanole
Propanolen
Propanoli
Propyl alcohol
Propylan-propyl alcohol
Propylic alcohol
Propylowy alkohol
UN 1274
1 Propanol
Alcohol, propyl
N Propanol

CAS number

71-23-8

Weight

Average: 60.095
Monoisotopic: 60.057514878

InChI Key

BDERNNFJNOPAEC-UHFFFAOYSA-N

InChI

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

IUPAC Name

propan-1-ol

Traditional IUPAC Name

propanol

Chemical Formula

C₃H₈O

SMILES

CCCO

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 )

Physical Properties

State

Liquid

Charge

Melting point

-126.1 °C

Experimental Properties

Property	Value	Reference
Water Solubility	1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]	PhysProp
LogP	0.25 [HANSCH,C ET AL. (1995)]	PhysProp

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	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

extracellular

Organoleptic Properties

Flavour/Odour	Source
Alcohol	FDB031044
Alcoholic	FDB031044
Fermented	FDB031044
Fusel	FDB031044
Musty	FDB031044
Peanut	FDB031044
Pungent	FDB031044

SMPDB Pathways

Not Available

KEGG Pathways

Glycerolipid metabolism

ec00561

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

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

References

References:

Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692

Synthesis Reference:

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

External Links:

Resource	Link
CHEBI ID	28831
HMDB ID	HMDB00820
Pubchem Compound ID	1031
Kegg ID	C05979
ChemSpider ID	1004
FOODB ID	FDB031044
Wikipedia	Propan-1-ol
BioCyc ID	PROPANOL

Structure for #<Compound:0xa88047a8>