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123-51-3 molecular structure
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3-methylbutan-1-ol

ChemBase ID: 2042
Molecular Formular: C5H12O
Molecular Mass: 88.14818
Monoisotopic Mass: 88.088815
SMILES and InChIs

SMILES:
CC(C)CCO
Canonical SMILES:
OCCC(C)C
InChI:
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey:
PHTQWCKDNZKARW-UHFFFAOYSA-N

Cite this record

CBID:2042 http://www.chembase.cn/molecule-2042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutan-1-ol
IUPAC Traditional name
isoamyl alcohol
Synonyms
3-Methylbutanol
Isoamyl alcohol
3-Methyl-1-butanol, mixture of isomers
1-Hydroxy-3-Methylbutane
Isoamyl alcohol
3-Methyl-1-butanol
Isopentanol
Isobutylcarbinol
Isopentyl alcohol
3-Methyl-1-butanol
ISOAMYL ALCOHOL
ISOAMYL ALCOHOL ACS REAGENT GRADE
3-METHYL-1-BUTANOL, REAGENT GRADE
3-甲基-1-丁醇
3-甲基丁醇
异戊基醇
异戊醇
3-甲基-1-丁醇, 异构体混合物
异戊醇
3-甲基-1-丁醇
CAS Number
123-51-3
EC Number
204-633-5
MDL Number
MFCD00002934
Beilstein Number
1718835
Merck Index
145195
PubChem SID
24881302
24881303
46508883
24900825
24900824
160965497
24859238
24858731
24896825
24896157
24856770
24881304
PubChem CID
31260
CHEBI ID
15837
CHEMBL
372396
Chemspider ID
29000
DrugBank ID
DB02296
FEMA ID
2057
KEGG ID
C07328
Wikipedia Title
Isoamyl_alcohol
Council of Europe Number
51
Flavis Number
2.003

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 17.16679  H Acceptors
H Donor LogD (pH = 5.5) 1.0923411 
LogD (pH = 7.4) 1.0923411  Log P 1.0923411 
Molar Refractivity 26.6835 cm3 Polarizability 10.557932 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.33  LOG S -0.37 
Solubility (Water) 3.80e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Slightly soluble in water expand Show data source
very soluble in acetone, diethyl ether, ethanol expand Show data source
Apperance
APHA: <20 expand Show data source
Clear, colorless liquid expand Show data source
Melting Point
-117 °C(lit.) expand Show data source
-117.2 °C (-179 °F) expand Show data source
-117.2°C expand Show data source
-117°C expand Show data source
Boiling Point
130 °C(lit.) expand Show data source
130-132°C expand Show data source
131 °C (268 °F) expand Show data source
131°C expand Show data source
131.1°C expand Show data source
131-132 °C expand Show data source
Flash Point
109.4 °F expand Show data source
43 °C expand Show data source
43 °C expand Show data source
45.5°C expand Show data source
45°C(113°F) expand Show data source
Auto Ignition Point
350 °C (662 °F) expand Show data source
350 °C expand Show data source
644 °F expand Show data source
Density
0.809 expand Show data source
0.809 g/mL at 20 °C(lit.) expand Show data source
0.809 g/mL at 25 °C(lit.) expand Show data source
0.81 (water = 1) expand Show data source
0.81 g/ml expand Show data source
0.8104 g/cm3 at 20 °C expand Show data source
Refractive Index
1.4060 expand Show data source
n20/D 1.406(lit.) expand Show data source
n20/D 1.407 expand Show data source
Vapor Pressure
2 mmHg ( 20 °C) expand Show data source
2.4 mm Hg at 20 °C, 2.37 mm Hg at 25 °C expand Show data source
Vapor Density
3 (vs air) expand Show data source
3.04 (air = 1) expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.06 expand Show data source
λ: 280 nm Amax: 0.06 expand Show data source
Viscosity
3.692 mPa·s expand Show data source
Heat Capacity
2.382 J·g-1·K-1 expand Show data source
Std enthalpy of formation
-356.4 kJ·mol-1 (liquid)
-300.7 kJ·mol-1 (gas)
expand Show data source
Organoleptic
oily; whiskey expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
EL5425000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1105 expand Show data source
UN1105 expand Show data source
MSDS Link
Download expand Show data source
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German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-20-37-66 expand Show data source
R:10-22-36/37/38 expand Show data source
Safety Statements
46 expand Show data source
S:16-25-26-36/37/39 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source