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71-23-8 molecular structure
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propan-1-ol

ChemBase ID: 2873
Molecular Formular: C3H8O
Molecular Mass: 60.09502
Monoisotopic Mass: 60.05751488
SMILES and InChIs

SMILES:
CCCO
Canonical SMILES:
CCCO
InChI:
InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
InChIKey:
BDERNNFJNOPAEC-UHFFFAOYSA-N

Cite this record

CBID:2873 http://www.chembase.cn/molecule-2873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-1-ol
IUPAC Traditional name
1 propanol
propanol
Synonyms
1-Proponol
n-Propyl alcohol
n-Propanol
Ethylcarbinol
1-Hydroxypropane
Propanol
Propionic alcohol
Propionyl alcohol
Propionylol
Propyl alcohol
Propylic alcohol
Propylol
1-Propanol
1-Propanol, ACS
1-Propanol, Spectrophotometric Grade
1-Propanol, HPLC Grade
n-Propyl alcohol
1-Propanol
N-PROPYL ALCOHOL, HPLC/SPECTRO GRADE
N-PROPYL ALCOHOL, ACS GRADE
1-Propanol, anhydrous
1-丙醇, ACS
1-丙醇, 光谱级
1-丙醇, HPLC级
丙醇
1-丙醇
1-丙醇, 无水
CAS Number
71-23-8
EC Number
200-746-9
MDL Number
MFCD00002941
Beilstein Number
1098242
Merck Index
147842
PubChem SID
24901401
24860313
24865134
24854477
24855524
24861606
24872696
24867774
24887945
24856894
46507424
160966320
24901400
24890320
PubChem CID
1031
CHEBI ID
28831
ATC CODE
D08AX03
CHEMBL
14687
Chemspider ID
1004
DrugBank ID
DB03175
FEMA ID
2928
Gmelin ID
25616
KEGG ID
C05979
MeSH Name
1-Propanol
Unique Ingredient Identifier
96F264O9SV
Wikipedia Title
1-Propanol
Council of Europe Number
50
50c
Flavis Number
2.002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 16.84662  H Acceptors
H Donor LogD (pH = 5.5) 0.36075327 
LogD (pH = 7.4) 0.36075327  Log P 0.36075327 
Molar Refractivity 17.5339 cm3 Polarizability 6.874204 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.21  LOG S 0.81 
Solubility (Water) 3.91e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: passes test expand Show data source
Apperance
APHA: <10 expand Show data source
APHA: ≤10 expand Show data source
Colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
-126.15°C (147K) expand Show data source
-127 °C(lit.) expand Show data source
-127°C expand Show data source
Boiling Point
96.85 - 97.85°C (370 - 371 K) expand Show data source
97 °C expand Show data source
97 °C(lit.) expand Show data source
97°C expand Show data source
Flash Point
15°C(59°F) expand Show data source
22 °C expand Show data source
71.6 °F expand Show data source
Auto Ignition Point
371 °C expand Show data source
700 °F expand Show data source
Density
0.804 expand Show data source
0.804 g/mL at 25 °C(lit.) expand Show data source
803.4 mg cm-3 expand Show data source
Refractive Index
1.3850 expand Show data source
1.387 expand Show data source
n20/D 1.384(lit.) expand Show data source
n20/D 1.385 expand Show data source
Vapor Pressure
1.99 kPa (at 20 °C) expand Show data source
10 mmHg ( 147 °C) expand Show data source
14.9 mmHg ( 20 °C) expand Show data source
Vapor Density
2.1 (vs air) expand Show data source