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102611-15-4 molecular structure
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(10,10,10-2H3)decanoic acid

ChemBase ID: 135006
Molecular Formular: C10H20O2
Molecular Mass: 172.2646
Monoisotopic Mass: 172.14632988
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)O
Canonical SMILES:
CCCCCCCCCC(=O)O
InChI:
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey:
GHVNFZFCNZKVNT-UHFFFAOYSA-N

Cite this record

CBID:135006 http://www.chembase.cn/molecule-135006.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10,10,10-2H3)decanoic acid
IUPAC Traditional name
(10,10,10-2H3)decanoic acid
Synonyms
Capric acid-10,10,10-d3
Decanoic-10,10,10-d3 acid
羊蜡酸-10,10,10-d3
癸酸-10,10,10-d3
CAS Number
102611-15-4
MDL Number
MFCD00144050
PubChem SID
162229281
PubChem CID
45934034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
616125 external link Add to cart Please log in.
Data Source Data ID
PubChem 45934034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 2.9333653 
LogD (pH = 7.4) 1.1742302  Log P 3.5891707 
Molar Refractivity 49.4776 cm3 Polarizability 19.6566 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
30-32 °C(lit.) expand Show data source
Boiling Point
268-270 °C(lit.) expand Show data source
Density
0.908 g/mL at 25 °C expand Show data source
Mass Shift
M+3 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
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
99% (CP) expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 175.27 by atom % calculation expand Show data source
Linear Formula
CD3(CH2)8CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 616125 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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