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62689-96-7 molecular structure
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(2,2-2H2)hexadecanoic acid

ChemBase ID: 136077
Molecular Formular: C16H32O2
Molecular Mass: 256.42408
Monoisotopic Mass: 256.24023026
SMILES and InChIs

SMILES:
C(CCCCCCCCCCCCCC)C(=O)O
Canonical SMILES:
CCCCCCCCCCCCCCCC(=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)
InChIKey:
IPCSVZSSVZVIGE-UHFFFAOYSA-N

Cite this record

CBID:136077 http://www.chembase.cn/molecule-136077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2-2H2)hexadecanoic acid
IUPAC Traditional name
(2,2-2H2)hexadecanoic acid
Synonyms
Hexadecanoic-2,2-d2 acid
Palmitic acid-2,2-d2
十六酸-2,2-d2
棕榈酸-2,2-d2
CAS Number
62689-96-7
MDL Number
MFCD00053337
PubChem SID
162230348
24872339
PubChem CID
12358526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12358526 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
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
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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 258.42 by atom % calculation expand Show data source
Linear Formula
CH3(CH2)13CD2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660914 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.
Sigma Aldrich - 489662 external link
Packaging
1 g 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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