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1202864-22-9 molecular structure
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(2H9)butan-2-ol

ChemBase ID: 135657
Molecular Formular: C4H10O
Molecular Mass: 74.1216
Monoisotopic Mass: 74.07316494
SMILES and InChIs

SMILES:
CCC(C)O
Canonical SMILES:
CCC(O)C
InChI:
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
InChIKey:
BTANRVKWQNVYAZ-UHFFFAOYSA-N

Cite this record

CBID:135657 http://www.chembase.cn/molecule-135657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H9)butan-2-ol
IUPAC Traditional name
(2H9)butan-2-ol
Synonyms
sec-Butyl-d9 alcohol
仲丁醇-d9
CAS Number
1202864-22-9
MDL Number
MFCD03428274
PubChem SID
162229930
PubChem CID
71309358

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
680435 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309358 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.686255  H Acceptors
H Donor LogD (pH = 5.5) 0.7773283 
LogD (pH = 7.4) 0.7773283  Log P 0.7773283 
Molar Refractivity 21.9527 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)
Boiling Point
98 °C expand Show data source
Flash Point
27 °C expand Show data source
80.6 °F expand Show data source
Density
0.905 g/mL at 25 °C expand Show data source
Mass Shift
M+9 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1120 expand Show data source
MSDS Link
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
Risk Statements
10-36/37-67 expand Show data source
Safety Statements
7/9-13-24/25-26-46 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-H319-H335 + H336 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1120 3/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 83.00 by atom % calculation expand Show data source
Linear Formula
CD3CD2CD(OH)CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 680435 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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