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540-10-3 molecular structure
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hexadecyl hexadecanoate

ChemBase ID: 104473
Molecular Formular: C32H64O2
Molecular Mass: 480.84936
Monoisotopic Mass: 480.49063129
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI:
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKey:
PXDJXZJSCPSGGI-UHFFFAOYSA-N

Cite this record

CBID:104473 http://www.chembase.cn/molecule-104473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexadecyl hexadecanoate
IUPAC Traditional name
cetyl palmitate
Synonyms
Palmityl palmitate
PALMITIC ACID PALMITYL ESTER
Cetyl palmitate
Hexadecyl hexadecanoate
Palmitic acid palmityl ester
Palmityl palmitate
CAS Number
540-10-3
EC Number
208-736-6
MDL Number
MFCD00053739
PubChem SID
24864220
24898081
162091755
PubChem CID
10889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 13.0612  LogD (pH = 7.4) 13.0612 
Log P 13.0612  Molar Refractivity 150.9383 cm3
Polarizability 60.506657 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 30  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55-56 °C(lit.) expand Show data source
Storage Condition
0°C expand Show data source
RTECS
RT4750000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
nwg expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~99% expand Show data source
≥99% expand Show data source
98% expand Show data source
Grade
certified reference material expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
pkg of 1 g expand Show data source
Pharmacopeia Traceability
traceable to PhEur Y0000074 expand Show data source
traceable to USP 1103105 expand Show data source
Linear Formula
CH3(CH2)14CO2(CH2)15CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P0169 external link
Packaging
1, 5 g in poly bottle
100 mg in poly bottle
Sigma Aldrich - 388335 external link
Packaging
10 g in glass bottle
Sigma Aldrich - PHR1166 external link
General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.
Other Notes
Values of analytes vary lot to lot.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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