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1093099-09-2 molecular structure
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2-(13C)methyl(1,2,3-13C3)propan-2-ol

ChemBase ID: 135850
Molecular Formular: C4H10O
Molecular Mass: 78.09221935
Monoisotopic Mass: 78.08658429
SMILES and InChIs

SMILES:
[13CH3][13C]([13CH3])([13CH3])O
Canonical SMILES:
[13CH3][13C](O)([13CH3])[13CH3]
InChI:
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1+1,2+1,3+1,4+1
InChIKey:
DKGAVHZHDRPRBM-JCDJMFQYSA-N

Cite this record

CBID:135850 http://www.chembase.cn/molecule-135850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(13C)methyl(1,2,3-13C3)propan-2-ol
IUPAC Traditional name
2-(13C)methyl(1,2,3-13C3)propan-2-ol
Synonyms
2-Methyl-2-propanol-13C4
tert-Butyl alcohol-13C4
tert-Butanol-13C4
2-甲基-2-丙醇-13C4
叔丁醇-13C4
叔丁醇-13C4
CAS Number
1093099-09-2
MDL Number
MFCD09842658
PubChem SID
162230121
PubChem CID
24872149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658626 external link Add to cart Please log in.
Data Source Data ID
PubChem 24872149 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(lit.) expand Show data source
Boiling Point
83 °C(lit.) expand Show data source
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
Density
0.816 g/mL at 25 °C(lit.) expand Show data source
Mass Shift
M+4 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
German water hazard class
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-H332 expand Show data source
GHS Precautionary statements
P210 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1120 3/PG 2 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 78.05 by atom % calculation expand Show data source
Linear Formula
(13CH3)313COH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658626 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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