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137-32-6 molecular structure
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2-methylbutan-1-ol

ChemBase ID: 104325
Molecular Formular: C5H12O
Molecular Mass: 88.14818
Monoisotopic Mass: 88.088815
SMILES and InChIs

SMILES:
CCC(C)CO
Canonical SMILES:
CCC(CO)C
InChI:
InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
InChIKey:
QPRQEDXDYOZYLA-UHFFFAOYSA-N

Cite this record

CBID:104325 http://www.chembase.cn/molecule-104325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutan-1-ol
IUPAC Traditional name
2-methyl-1-butanol
Synonyms
2-Methylbutan-1-ol
2-Methyl-1-butanol
2-Methyl-1-butanol
2-methylbutan-1-ol
Active amyl alcohol
(S)-(-)-2-METHYL-1-BUTANOL
DL-2-METHYL-1-BUTANOL PRACTICAL GRADE
sec-Butyl carbinol
(±)-2-Methyl-1-butanol
2-甲基-1-丁醇
(+/-)-2-甲基-1-丁醇
2-甲基丁醇
(±)-2-甲基-1-丁醇
CAS Number
137-32-6
1565-80-6
EC Number
205-289-9
216-366-1
MDL Number
MFCD00004743
Beilstein Number
1839383
1718810
Merck Index
146030
PubChem SID
24901964
24884168
162091040
24901965
24848092
PubChem CID
8723
CHEBI ID
48945
CHEMBL
451923
Chemspider ID
8398
FEMA ID
3998
Unique Ingredient Identifier
7VTJ239ASU
Wikipedia Title
2-Methyl-1-butanol
Flavis Number
2.076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.501123  H Acceptors
H Donor LogD (pH = 5.5) 1.1702948 
LogD (pH = 7.4) 1.1702948  Log P 1.1702948 
Molar Refractivity 26.6065 cm3 Polarizability 10.557932 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
31 g/L in water expand Show data source
miscible with ethanol, diethyl ether; very soluble in acetone expand Show data source
Apperance
colorless liquid expand Show data source
Melting Point
<-70°C expand Show data source
-117.2°C expand Show data source
-70°C expand Show data source
-71 - -70°C expand Show data source
Boiling Point
126-129 °C(lit.) expand Show data source
127.5°C expand Show data source
128°C expand Show data source
129-131°C expand Show data source
130 °C mmHg(lit.) expand Show data source
Flash Point
111.2 °F expand Show data source
43.3°C expand Show data source
43°C(109°F) expand Show data source
44 °C expand Show data source
Auto Ignition Point
385 °C expand Show data source
725 °F expand Show data source
Density
0.811 g/ml expand Show data source
0.815 expand Show data source
0.815 g/mL at 25 °C(lit.) expand Show data source
0.8152 g/cm3 expand Show data source
0.816 g/ml expand Show data source
0.819 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4110 expand Show data source
n20/D 1.410±0.002(lit.) expand Show data source
n20/D 1.411 expand Show data source
Vapor Pressure
3 mm Hg expand Show data source
3 mmHg ( 20 °C) expand Show data source
Vapor Density
3 (vs air) expand Show data source
Hydrophobicity(logP)
1.222 expand Show data source
Viscosity
4.453 mPa·s expand Show data source
Std enthalpy of formation
-356.6 kJ·mol-1 (liquid)
-301.4 kJ·mol-1 (gas)
expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
EL5250000 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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 expand Show data source
R:10-22 expand Show data source
Safety Statements
46 expand Show data source
S:16-36/37/39 expand Show data source
S:9-16-29 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
GHS Signal Word
Warning expand Show data source
Explode Limits
10 % expand Show data source
GHS Hazard statements
H226-H332-H335 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P405-P501A expand Show data source
P261 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1105 3/PG 3 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Allergens
no known allergens, no known allergens expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥98.5% expand Show data source
≥99% expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
PRACTICAL expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C2H5CH(CH3)CH2OH expand Show data source
CH3CH2CH(CH3)CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155482 external link
(Active amyl alcohol) Purity: 99% 1 ml = approx. 0.81 g
MP Biomedicals - 05215363 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W399809 external link
Packaging
1 kg in poly bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum
Sigma Aldrich - W399817 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly bottle
Sigma Aldrich - 133051 external link
Packaging
1 L in glass bottle
100 mL in glass bottle
Sigma Aldrich - 65990 external link
Packaging
1 L in glass bottle
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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