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928-17-6 molecular structure
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3-hydroxyhexadecanoic acid

ChemBase ID: 132901
Molecular Formular: C16H32O3
Molecular Mass: 272.42348
Monoisotopic Mass: 272.23514488
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC(CC(=O)O)O
Canonical SMILES:
CCCCCCCCCCCCCC(CC(=O)O)O
InChI:
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
InChIKey:
CBWALJHXHCJYTE-UHFFFAOYSA-N

Cite this record

CBID:132901 http://www.chembase.cn/molecule-132901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxyhexadecanoic acid
IUPAC Traditional name
β-hydroxyhexadecanoic acid
Synonyms
3-Hydroxyhexadecanoic acid
DL-β-Hydroxypalmitic acid
CAS Number
928-17-6
MDL Number
MFCD00171638
PubChem SID
24895643
162227178
PubChem CID
301590

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 301590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.67185  H Acceptors
H Donor LogD (pH = 5.5) 4.138338 
LogD (pH = 7.4) 2.3605225  Log P 5.0257716 
Molar Refractivity 78.5991 cm3 Polarizability 31.326 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 14 
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% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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