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56618-58-7 molecular structure
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methyl (3R)-3-hydroxydecanoate

ChemBase ID: 170425
Molecular Formular: C11H22O3
Molecular Mass: 202.29058
Monoisotopic Mass: 202.15689456
SMILES and InChIs

SMILES:
[C@@H](CCCCCCC)(CC(=O)OC)O
Canonical SMILES:
CCCCCCC[C@H](CC(=O)OC)O
InChI:
InChI=1S/C11H22O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h10,12H,3-9H2,1-2H3/t10-/m1/s1
InChIKey:
UBVACUZVNTVHTE-SNVBAGLBSA-N

Cite this record

CBID:170425 http://www.chembase.cn/molecule-170425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3R)-3-hydroxydecanoate
IUPAC Traditional name
methyl (3R)-3-hydroxydecanoate
Synonyms
Methyl (R)-3-Hydroxydecanoate
(R)-3-Hydroxy-decanoic Acid Methyl Ester
(R)-3-Hydroxydecanoic Acid Methyl Ester
CAS Number
56618-58-7
PubChem SID
164226335
PubChem CID
10878226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H934100 external link Add to cart
PubChem 10878226 external link
Data Source Data ID Price
TRC
H934100 external link Add to cart Please log in.
Data Source Data ID
PubChem 10878226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.000128  H Acceptors
H Donor LogD (pH = 5.5) 2.5042539 
LogD (pH = 7.4) 2.5042539  Log P 2.5042539 
Molar Refractivity 55.7622 cm3 Polarizability 22.378609 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Methanol, expand Show data source
Apperance
Colourless Oil expand Show data source
Boiling Point
99-100°C/0.5mm expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H934100 external link
The methyl ester of one of two major components of bacterial Lipid A.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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