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1217003-57-0 molecular structure
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(16-13C)hexadecanoic acid

ChemBase ID: 135692
Molecular Formular: C16H32O2
Molecular Mass: 257.41673484
Monoisotopic Mass: 257.2435851
SMILES and InChIs

SMILES:
[13CH3]CCCCCCCCCCCCCCC(=O)O
Canonical SMILES:
[13CH3]CCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/i1+1
InChIKey:
IPCSVZSSVZVIGE-OUBTZVSYSA-N

Cite this record

CBID:135692 http://www.chembase.cn/molecule-135692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(16-13C)hexadecanoic acid
IUPAC Traditional name
(16-13C)hexadecanoic acid
Synonyms
Palmitic acid-16-13C,16,16,16-d3
Hexadecanoic acid-16-13C
Palmitic acid-16-13C
棕榈酸-16-13C,16,16,16-d3
十六烷酸-16-13C
棕榈酸-16-13C
CAS Number
1217003-57-0
158045-29-5
MDL Number
MFCD09842724
MFCD00145065
PubChem SID
24881917
162229965
PubChem CID
12358538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12358538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 5.600777 
LogD (pH = 7.4) 3.8416421  Log P 6.2565827 
Molar Refractivity 77.0836 cm3 Polarizability 30.713764 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
61-64 °C expand Show data source
61-64 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
M+4 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
99 atom % 13C expand Show data source
Mol. Weight
mol wt 257.44 by atom % calculation expand Show data source
mol wt 260.39 by atom % calculation expand Show data source
Linear Formula
13CD3(CH2)14CO2H expand Show data source
13CH3(CH2)14CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 605646 external link
Packaging
100 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.
Sigma Aldrich - 678309 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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