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75-85-4 molecular structure
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2-methylbutan-2-ol

ChemBase ID: 108353
Molecular Formular: C5H12O
Molecular Mass: 88.14818
Monoisotopic Mass: 88.088815
SMILES and InChIs

SMILES:
CCC(C)(C)O
Canonical SMILES:
CCC(O)(C)C
InChI:
InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
InChIKey:
MSXVEPNJUHWQHW-UHFFFAOYSA-N

Cite this record

CBID:108353 http://www.chembase.cn/molecule-108353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutan-2-ol
IUPAC Systematic name
2-Methylbutan-2-ol
IUPAC Traditional name
2-methyl-2-butanol
Synonyms
1,1-Dimethyl-1-propanol
tert-Amyl alcohol
Amylene hydrate
Dimethylethylcarbinol
tert-Pentyl alcohol
2-Methyl-2-butanol
tert-Amyl alcohol
tert-Pentyl alcohol
2-Methyl-2-butanol
t-AMYL ALCOHOL
叔戊醇
2-甲基-2-丁醇
CAS Number
75-85-4
EC Number
200-908-9
MDL Number
MFCD00004478
Beilstein Number
1361351
Merck Index
147140
PubChem SID
162088900
24849231
24851924
24854418
PubChem CID
6405
CHEMBL
44658
Chemspider ID
6165
KEGG ID
D02931
MeSH Name
tert-amyl+alcohol
Unique Ingredient Identifier
69C393R11Z
Wikipedia Title
2-Methyl-2-butanol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 26.5909 cm3 Polarizability 10.557932 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.535208 
H Acceptors H Donor
LogD (pH = 5.5) 1.057905  LogD (pH = 7.4) 1.057905 
Log P 1.057905 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
120 g dm-3 in water expand Show data source
Apperance
Colourless liquid expand Show data source
liquid expand Show data source
Melting Point
-11.9°C expand Show data source
-12 °C(lit.) expand Show data source
-9.15°C (264K) expand Show data source
ca -12°C expand Show data source
Boiling Point
100.85 - 102.85°C (374 - 376 K) expand Show data source
101-103°C expand Show data source
102 °C(lit.) expand Show data source
102°C expand Show data source
Flash Point
19 °C expand Show data source
20 °C expand Show data source
20°C(68°F) expand Show data source
68 °F expand Show data source
Auto Ignition Point
437 °C expand Show data source
819 °F expand Show data source
Density
0.805 expand Show data source
0.805 g/mL at 25 °C(lit.) expand Show data source
0.809 g/ml expand Show data source
805 mg cm-3 expand Show data source
Refractive Index
1.405 expand Show data source
1.4050 expand Show data source
n20/D 1.405 expand Show data source
n20/D 1.405(lit.) expand Show data source
Vapor Pressure
1.6 kPa (at 20 °C) expand Show data source
12 mmHg ( 20 °C) expand Show data source
Vapor Density
3 (vs air) expand Show data source
Partition Coefficient
1.095 expand Show data source
Odor
Camphorous, peppermint expand Show data source
Std enthalpy of combustion
-3.3036–-3.3026 MJ mol-1 expand Show data source
Std enthalpy of formation
-380.0–-379.0 kJ mol-1 expand Show data source
Std molar entropy
229.3 J K-1 mol-1 expand Show data source
RTECS
SC0175000 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
2 expand Show data source
II expand Show data source
Risk Statements
11-20-37/38 expand Show data source
R:11-20 expand Show data source
R11, R20, R37/38 expand Show data source
Safety Statements
46 expand Show data source
S:9-16-24/25 expand Show data source
S2, S46 expand Show data source
TSCA Listed
expand Show data source
EU Index
603-007-00-2 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
1
0
expand Show data source
Explode Limits
9 % expand Show data source
9% expand Show data source
GHS Hazard statements
225, 315, 332, 335 expand Show data source
H225-H315-H332-H335 expand Show data source
H225-H332-H315-H335 expand Show data source
GHS Precautionary statements
210, 261 expand Show data source
P210-P241-P303+P361+P353-P302+P352-P405-P501A expand Show data source
P210-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 2 expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Evaporation Residue
≤0.0005% expand Show data source
Impurities
~1% 2-methyl-3-butanol expand Show data source
≤0.003% water (Karl Fischer, all unit sizes greater than 100 mL) expand Show data source
≤0.005% water(100 mL pkg) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CH2C(CH3)2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207077 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 240486 external link
Packaging
5, 100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 721123 external link
Application
tert-Amyl alcohol is useful as organic solvent1,2 chemical intermediates for gasoline fuel additives3, food flavor4, pharmaceutical5,6 peroxy esters, ink composition, and stabilizer in rubber productions.
Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - 152463 external link
Packaging
1, 2, 2.5 L in glass bottle
18 L in steel drum
250 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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