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102088-01-7 molecular structure
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(1,3-13C2)propane-1,2,3-triol

ChemBase ID: 149784
Molecular Formular: C3H8O3
Molecular Mass: 94.07912968
Monoisotopic Mass: 94.05405379
SMILES and InChIs

SMILES:
[13CH2](C([13CH2]O)O)O
Canonical SMILES:
O[13CH2]C([13CH2]O)O
InChI:
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2/i1+1,2+1
InChIKey:
PEDCQBHIVMGVHV-ZDOIIHCHSA-N

Cite this record

CBID:149784 http://www.chembase.cn/molecule-149784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,3-13C2)propane-1,2,3-triol
IUPAC Traditional name
(1,3-13C2)propane-1,2,3-triol
Synonyms
1,2,3-Propanetriol-1,3-13C2
13C Labeled glycerol
Glycerin-1,3-13C2
Glycerol-1,3-13C2
甘油-1,3-13C2
CAS Number
102088-01-7
MDL Number
MFCD00083974
PubChem SID
24872766
162243946
PubChem CID
12239078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492639 external link Add to cart Please log in.
Data Source Data ID
PubChem 12239078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 20.5161 cm3 Polarizability 8.232059 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.605499 
H Acceptors H Donor
LogD (pH = 5.5) -1.839014  LogD (pH = 7.4) -1.8390143 
Log P -1.839014 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
20 °C(lit.) expand Show data source
Boiling Point
182 °C(lit.) expand Show data source
Flash Point
160 °C expand Show data source
320 °F expand Show data source
Density
1.288 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.474(lit.) expand Show data source
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 94.08 by atom % calculation expand Show data source
Linear Formula
(HO13CH2)2CHOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492639 external link
Packaging
250 mg in glass bottle
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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