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1202864-73-0 molecular structure
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2-methyl(2-13C)propan-2-ol

ChemBase ID: 135554
Molecular Formular: C4H10O
Molecular Mass: 75.11425484
Monoisotopic Mass: 75.07651978
SMILES and InChIs

SMILES:
C[13C](C)(C)O
Canonical SMILES:
C[13C](O)(C)C
InChI:
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i4+1
InChIKey:
DKGAVHZHDRPRBM-AZXPZELESA-N

Cite this record

CBID:135554 http://www.chembase.cn/molecule-135554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl(2-13C)propan-2-ol
IUPAC Traditional name
2-methyl(2-13C)propan-2-ol
Synonyms
2-Methyl-d3-2-propanol-2-13C-1,1,1,3,3,3-d6
tert-Butyl-1-13C, d9 alcohol
tert-Butan-1-13C, d9-ol
2-Methyl-2-propanol-2-13C
tert-Butyl alcohol-13C
tert-Butanol-1-13C
2-甲基-d3-2-丙醇-2-13C-1,1,1,3,3,3-d6
叔丁醇-1-13C,d9
叔丁醇-1-13C,d9
2-甲基-2-丙醇-2-13C
叔丁醇-13C
叔丁醇-1-13C
CAS Number
1202864-73-0
31061-75-3
MDL Number
MFCD01073854
MFCD09842728
PubChem SID
162229828
PubChem CID
24872263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24872263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.086988  H Acceptors
H Donor LogD (pH = 5.5) 0.53538257 
LogD (pH = 7.4) 0.53538257  Log P 0.53538257 
Molar Refractivity 22.0669 cm3 Polarizability 8.715081 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
23-26 °C expand Show data source
Boiling Point
83 °C expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Density
0.785 g/mL at 25 °C expand Show data source
0.878 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
M+10 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1120 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20-36/37 expand Show data source
Safety Statements
9-16-46 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H332-H335 expand Show data source
H225-H332 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1120 3/PG 2 expand Show data source
Purity
97% (CP) expand Show data source
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 75.10 by atom % calculation expand Show data source
mol wt 83.98 by atom % calculation expand Show data source
Linear Formula
(CH3)313COH expand Show data source
13C(CD3)3OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679860 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 714682 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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