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85549-54-8 molecular structure
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methyl 3-hydroxyoctanoate

ChemBase ID: 153435
Molecular Formular: C9H18O3
Molecular Mass: 174.23742
Monoisotopic Mass: 174.12559444
SMILES and InChIs

SMILES:
CCCCCC(CC(=O)OC)O
Canonical SMILES:
CCCCCC(CC(=O)OC)O
InChI:
InChI=1S/C9H18O3/c1-3-4-5-6-8(10)7-9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKey:
FHWBTAQRRDZDIY-UHFFFAOYSA-N

Cite this record

CBID:153435 http://www.chembase.cn/molecule-153435.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxyoctanoate
IUPAC Traditional name
methyl 3-hydroxyoctanoate
Synonyms
DL-β-Hydroxycaprylic acid methyl ester
Methyl (±)-3-hydroxyoctanoate
CAS Number
85549-54-8
MDL Number
MFCD00133278
PubChem SID
162247574
PubChem CID
110974

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 110974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.000129  H Acceptors
H Donor LogD (pH = 5.5) 1.6151165 
LogD (pH = 7.4) 1.6151165  Log P 1.6151165 
Molar Refractivity 46.5602 cm3 Polarizability 18.705473 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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
≥98% expand Show data source
Empirical Formula (Hill Notation)
C9H18O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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