CAS 71-23-8|1 propanol|propan-1-ol|1-Proponol|Propylic alcohol|Propyl alcohol|<i>n</i>-Propanol|<i>n</i>-Propyl alcohol|propanol|1-Hydroxypropane|1-Propanol|Propionylol|Propionic alcohol|Ethylcarbin...

General Information

Structure

Molecular Formula

C₃H₈O

Molecular Mass

60.09502

Exact Mass

60.05751488

Charge

0

InChI

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

InChIKey

BDERNNFJNOPAEC-UHFFFAOYSA-N

Canonic Smiles

CCCO

Isomeric Smiles

CCCO

Calculated Properties

JChem

LogD (pH = 7.4)

0.36

LogD (pH = 5.5)

0.36

Log P

0.36

Rotatable Bonds

1

H Donor

1

H Acceptors

1

Lipinski's Rule of Five

true

Acid pKa

-1.99

Polar Surface Area

20.23

Polarizability

7.23

Molar Refractivity

17.53

LOG S

0.34

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1 propanol propanol

IUPAC name

propan-1-ol

Synonyms

1-ProponolPropylic alcoholPropyl alcoholn-Propanoln-Propyl alcohol1-Hydroxypropane1-PropanolPropionylolPropionic alcoholEthylcarbinolPropylolPropanolPropionyl alcohol丙醇N-PROPYL ALCOHOL, HPLC/SPECTRO GRADE1-丙醇1-PropanolN-PROPYL ALCOHOL, ACS GRADE1-丙醇, 无水n-Propyl alcohol1-丙醇, ACS1-Propanol, HPLC Grade1-Propanol, anhydrous1-丙醇, HPLC级1-Propanol, ACS1-丙醇, 光谱级1-Propanol, Spectrophotometric Grade1-HydroxypropanePropanolEthylcarbinoln-Propanolethyl carbinoln-Propyl alcoholN-PROPANOL1-Propanolpropan-1-olPropan-1-oln-propan-1-olpropanol-1OptalOsmosol extra1-propanoln-PropylalkoholPropyl alcoholPropane-1-olUN 1274

Names and Identifiers

Registration numbers

Chemspider ID

1004

MDL Number

MFCD00002941

KEGG ID

C05979

Unique Ingredient Identifier

EC Number

DrugBank ID

ATC CODE

CAS Number

Gmelin ID

CHEMBL

Beilstein Number

PubChem SID

2486160624901400248544771609663202486031324867774465074242487269624901401248651342485689424887945248555242489032011533215

PubChem CID

1031

Wikipedia Title

1-PropanolPropan-1-ol

Council of Europe Number

5050c

FEMA ID

2928

Flavis Number

2.002

CHEBI ID

28831CHEBI:26278CHEBI:28831CHEBI:44960CHEBI:8472

MeSH Name

1-Propanol

Merck Index

147842

BRENDA Database

3.2.1.B343.5.5.11.1.1.61.1.1.723.2.1.1263.2.1.221.14.18.31.1.1.2653.1.15.13.5.1.361.1.2.101.1.99.121.2.98.13.2.1.972.4.1.211.1.2.B22.4.1.53.5.5.73.4.11.103.2.1.11.1.5.51.1.99.203.1.4.41.1.1.773.2.1.253.1.3.11.1.1.3062.8.2.63.4.21.631.1.1.11.1.2.93.6.1.273.2.1.381.2.1.32.5.1.491.1.1.2021.1.1.211.1.1.913.1.1.731.1.1.1983.2.1.211.1.9.11.1.1.1923.1.3.251.1.1.1913.5.1.93.1.1.323.2.1.B263.1.1.33.1.1.73.4.21.621.13.11.33.4.24.301.14.13.921.1.3.131.1.1.351.1.3.181.13.11.21.1.2.81.1.1.2453.2.1.523.2.1.1013.4.21.13.5.1.33.2.1.513.4.24.271.2.1.123.2.1.203.2.1.2071.11.1.141.1.1.2833.1.1.24.6.1.11.13.11.271.1.1.1951.14.13.2301.1.99.361.14.15.31.1.1.1843.1.1.851.1.5.111.17.3.21.1.1.731.17.1.93.2.1.981.7.1.104.1.2.471.1.1.3861.1.2.73.2.1.943.5.99.12.7.8.23.1.1.671.1.2.B33.8.1.51.14.13.252.7.1.301.1.3.73.4.19.31.1.1.24.1.2.131.2.1.463.1.3.183.1.1.1123.6.5.33.1.1.53.1.1.13.1.1.761.1.1.2441.1.3.63.1.1.205.4.99.173.2.1.231.1.1.B41.1.1.713.1.1.433.1.1.744.2.1.981.1.1.801.1.1.1653.2.1.42.8.2.22.3.1.843.1.1.113

MetaboLights Database

MTBLS1391MTBLS2267MTBLS557MTBLS174MTBLS760MTBLS212MTBLS2633MTBLS392

Patent number

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

PubMed Citation Links

2174112022565543

SABIO-RK Database

1298112979130541595910233232172501186572511614310564677510254

UniProt Database

Q8Z8H8P39451Q9I468Q9F282P0A3G3P97084Q9ZNN8Q8R5U4P81747P29051Q460G9P0DJE2P21633Q12068Q52078P80175Q8EXQ7

ACToR Database

62309-51-771-23-8

BKMS React Database

4046

CompTox Database

DTXSID2021739

Rhea Database

RHEA:62204RHEA:65476RHEA:64712RHEA:50704RHEA:65468

SureChEMBL Database

SCHEMBL1478

Reaxys Registry

1098242

Drug Central Database

4,332

HMDB Database

HMDB0000820

BRENDA Ligand Database

4046

NMRShiftDB Database

10008030

PDBeChem Database

POL

GeneOntology Database

GO:1901427

Registration numbers

Properties

Pharmacology Properties

no known allergens

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB03175

Drug Groups

experimental

Description

A colorless liquid made by oxidation of aliphatic hydrocarbons that is used as a solvent and chemical intermediate. [PubChem]

Wikipedia

1-Propanol

Sigma Aldrich

W292826

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

W292818

Biochem/physiol Actions
Taste at 25-250 ppm
Other Notes
Natural occurrence: Apple, apricot, banana, beer, gin, honey, pear, sherry, and tea.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 8, 20 kg in steel drum

82087

General description
special brochure (85475) available at cost price
Other Notes
Sales restrictions may apply

538000

Packaging
4 L in glass bottle
500, 6×500 mL in glass bottle

256404

包装
1, 2 L in glass bottle

279544

Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

496197

Packaging
2 L in Sure/Seal™

402893

Packaging
1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

24135

Packaging
1, 2, 4 L in glass bottle
20 L in steel drum

34871

Packaging
1, 6×1, 2, 2.5, 4×2.5 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

ChEBI

CHEBI:28831

The parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:2873