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84809-71-2 molecular structure
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(1,1,1-2H3)propan-2-ol

ChemBase ID: 136186
Molecular Formular: C3H8O
Molecular Mass: 60.09502
Monoisotopic Mass: 60.05751488
SMILES and InChIs

SMILES:
CC(C)O
Canonical SMILES:
CC(O)C
InChI:
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChIKey:
KFZMGEQAYNKOFK-UHFFFAOYSA-N

Cite this record

CBID:136186 http://www.chembase.cn/molecule-136186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,1,1-2H3)propan-2-ol
IUPAC Traditional name
(1,1,1-2H3)propan-2-ol
Synonyms
Isopropyl-1,1,1-d3 alcohol
2-Propanol-1,1,1-d3
异丙醇-1,1,1-d3
2-丙醇-1,1,1-d3
CAS Number
84809-71-2
MDL Number
MFCD01074330
PubChem SID
162230457
PubChem CID
12213345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
615072 external link Add to cart Please log in.
Data Source Data ID
PubChem 12213345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.262587  H Acceptors
H Donor LogD (pH = 5.5) 0.2548059 
LogD (pH = 7.4) 0.25480592  Log P 0.25480592 
Molar Refractivity 17.4287 cm3 Polarizability 6.874204 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
-90 °C expand Show data source
Boiling Point
82 °C expand Show data source
Flash Point
12 °C expand Show data source
53.6 °F expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1219 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
2 expand Show data source
Risk Statements
11-36-67 expand Show data source
Safety Statements
7-16-24/25-26 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-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1219 3/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 63.06 by atom % calculation expand Show data source
Linear Formula
CD3CH(OH)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 615072 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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