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2420-35-1 molecular structure
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methyl 2-hydroxyoctadecanoate

ChemBase ID: 132628
Molecular Formular: C19H38O3
Molecular Mass: 314.50322
Monoisotopic Mass: 314.28209508
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCC(C(=O)OC)O
Canonical SMILES:
CCCCCCCCCCCCCCCCC(C(=O)OC)O
InChI:
InChI=1S/C19H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(20)19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKey:
OUFCLLRNNJZLOX-UHFFFAOYSA-N

Cite this record

CBID:132628 http://www.chembase.cn/molecule-132628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxyoctadecanoate
IUPAC Traditional name
methyl 2-hydroxyoctadecanoate
Synonyms
DL-α-Hydroxystearic acid methyl ester
Methyl 2-hydroxyoctadecanoate
Methyl (±)-2-hydroxystearate
CAS Number
2420-35-1
MDL Number
MFCD00083378
PubChem SID
24895791
162226905
PubChem CID
536367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H7271 external link Add to cart Please log in.
Data Source Data ID
PubChem 536367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.708267  H Acceptors
H Donor LogD (pH = 5.5) 6.4205484 
LogD (pH = 7.4) 6.420546  Log P 6.4205484 
Molar Refractivity 92.5469 cm3 Polarizability 37.109238 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 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
≥98% (capillary GC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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