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56009-40-6 molecular structure
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methyl 2-hydroxytetradecanoate

ChemBase ID: 131767
Molecular Formular: C15H30O3
Molecular Mass: 258.3969
Monoisotopic Mass: 258.21949482
SMILES and InChIs

SMILES:
CCCCCCCCCCCCC(C(=O)OC)O
Canonical SMILES:
CCCCCCCCCCCCC(C(=O)OC)O
InChI:
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14,16H,3-13H2,1-2H3
InChIKey:
ATFSJSYRBAGGIS-UHFFFAOYSA-N

Cite this record

CBID:131767 http://www.chembase.cn/molecule-131767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-hydroxytetradecanoate
IUPAC Traditional name
methyl 2-hydroxytetradecanoate
Synonyms
DL-α-Hydroxymyristic acid methyl ester
Methyl 2-hydroxytetradecanoate
CAS Number
56009-40-6
MDL Number
MFCD00083376
PubChem SID
162226044
24895776
PubChem CID
607910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 607910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.708267  H Acceptors
H Donor LogD (pH = 5.5) 4.6422734 
LogD (pH = 7.4) 4.6422715  Log P 4.6422734 
Molar Refractivity 74.1429 cm3 Polarizability 29.738844 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

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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