Standard Compound Records

Database Entry: cq_03364

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Propane-1-ol;Propanol;1-Propanol;Propan-1-ol;Propyl alcohol;1-Hydroxypropane;Ethylcarbinol;n-Propanol;n-Propyl alcohol;Optal;Osmosol extra;UN 1274
Synonyms:Propane-1-ol;Propanol;1-Propanol;Propan-1-ol;Propyl alcohol;1-Hydroxypropane;Ethylcarbinol;n-Propanol;n-Propyl alcohol;Optal;Osmosol extra;UN 1274;1-Propyl alcohol;4-01-00-01413 (Beilstein Handbook Reference);71-23-8;AI3-16115;Albacol;Alcohol, propyl;Alcool propilico [Italian];Alcool propylique [French];BRN 1098242;CCRIS 3202;Caswell No. 709A;EINECS 200-746-9;EPA Pesticide Chemical Code 047502;Ethyl carbinol;FEMA No. 2928;FEMA Number 2928;HSDB 115;N-PROPANOL;NSC 30300;Osmosol Extra;Propanol, 1-;Propanol-1;Propanole [German];Propanolen [Dutch];Propanoli [Italian];Propyl alcohol (natural);Propyl alcohol, normal;Propylic alcohol;Propylowy alkohol [Polish];UN1274;n-Propan-1-ol;n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid];n-Propyl alkohol [German];propan-1-ol;HMDB00820;;Alcool propilico;Alcool propylique;Hydroxypropane;Pro-gas;Propanole;Propanolen;Propanoli;Propylan-propyl alcohol;Propylowy alkohol;n-C3H7OH;n-Propyl alkohol;propylalcohol
Molecular Weight:60.09502
Formula:C3H8O
CAS:71-23-8
Isomeric SMILES:CCCO
Canonical SMILES:CCCO
InChI:InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Experimental Water Solubility:1000.0 mg/mL [RIDDICK,JA et al. (1986)]
Predicted Water Solubility:390 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.25 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.21 [Predicted by ALOGPS]; 0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05979
PubChem SID:149205
PubChem CID:1031
ChemIDplus:000071238
CHEBI:28831
HMDB:|HMDB00820|
PDB Component ID:|POL|
MetaCyc ID:|PROPANOL|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00475 ||

HMDB_PREDICTED_HNMR: HMDB00820 ||

HMDB_PREDICTED_CNMR: HMDB00820 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O9511,144N_AN_AN_AN_A
2C21179,12,5,63365.0N_AN_A64.9
3C212811,10,7,82225.2N_AN_A26.9
4C110612,2,3,41110.1N_AN_A11.8
5H5311N_AN_A3.53N_AN_A3.50
6H6311N_AN_A3.53N_AN_A3.50
7H7412N_AN_A1.52N_AN_A1.49
8H8412N_AN_A1.52N_AN_A1.49
9H2210N_AN_A0.96N_AN_A0.94
10H3210N_AN_A0.96N_AN_A0.94
11H4210N_AN_A0.96N_AN_A0.94
12H119N_AN_A4.78N_AN_A3.71

Mass Spectra related

HMDB_MASS_SPEC: HMDB00820||

C12N14 Mass data:60.0575148789
C13N14 Mass data:63.0675793923
C12N15 Mass data:60.0575148789
C13N15 Mass data:63.0675793923

Miscellanea

Order_Status:DONE
Organism:aae; bce; bcl; ctc; gka; lic; lil; lpl; map; hsa; cno; cpe; cpf; cpr; gme; ko; lsa; msm; pca; rha; rle; eco; meta; cdf; ckl; sen
Location:Fridge C UW Box 4 E4
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: