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3587-64-2 molecular structure
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1-methoxy-2-methylpropan-2-ol

ChemBase ID: 151828
Molecular Formular: C5H12O2
Molecular Mass: 104.14758
Monoisotopic Mass: 104.08372962
SMILES and InChIs

SMILES:
CC(C)(COC)O
Canonical SMILES:
COCC(O)(C)C
InChI:
InChI=1S/C5H12O2/c1-5(2,6)4-7-3/h6H,4H2,1-3H3
InChIKey:
MXUXZWFVAPTPAG-UHFFFAOYSA-N

Cite this record

CBID:151828 http://www.chembase.cn/molecule-151828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-2-methylpropan-2-ol
IUPAC Traditional name
1-methoxy-2-methylpropan-2-ol
Synonyms
1,1-Dimethyl-2-methoxyethanol
1-Methoxy-2-methyl-2-propanol
1-甲氧基-2-甲基-2-丙醇
CAS Number
3587-64-2
EC Number
000-000-0
MDL Number
MFCD03701584
PubChem SID
24880429
162245974
PubChem CID
77137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.613103  H Acceptors
H Donor LogD (pH = 5.5) 0.13159911 
LogD (pH = 7.4) 0.13159908  Log P 0.13159911 
Molar Refractivity 28.3618 cm3 Polarizability 11.260503 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115-116 °C(lit.) expand Show data source
115-116°C expand Show data source
Flash Point
27 °C expand Show data source
27°C(80°F) expand Show data source
80.6 °F expand Show data source
Density
0.892 expand Show data source
0.892 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4044 expand Show data source
n20/D 1.4044(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
26-36 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
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
P261-P305 + P351 + P338 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 1987 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
98+% expand Show data source
Linear Formula
CH3C(CH3)(OH)CH2OCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568228 external link
Other Notes
Refrigerate
Packaging
25, 100 mL in Sure/Seal™

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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