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141-23-1 molecular structure
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methyl 12-hydroxyoctadecanoate

ChemBase ID: 104871
Molecular Formular: C19H38O3
Molecular Mass: 314.50322
Monoisotopic Mass: 314.28209508
SMILES and InChIs

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

Cite this record

CBID:104871 http://www.chembase.cn/molecule-104871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 12-hydroxyoctadecanoate
IUPAC Traditional name
methyl 12-hydroxyoctadecanoate
Synonyms
Methyl 12-hydroxystearate
DL-12-HYDROXYSTEARIC ACID METHYL ESTER
METHYL 12-HYDROXYSTEARATE
12-Hydroxystearic acid methyl ester
Methyl 12-hydroxyoctadecanoate
Methyl 12-hydroxystearate
CAS Number
141-23-1
82008-61-5
2420-35-1
EC Number
205-471-8
MDL Number
MFCD00046706
PubChem SID
24895779
162092013
PubChem CID
8840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.484173  H Acceptors
H Donor LogD (pH = 5.5) 5.904896 
LogD (pH = 7.4) 5.904896  Log P 5.904896 
Molar Refractivity 92.7242 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)
Storage Condition
0°C, Store Under Nitrogen expand Show data source
RTECS
WI4200000 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% (GC) expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205512 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157503 external link
Purity: 99%
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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