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61597-96-4 molecular structure
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2-methylpropyl 2-hydroxypropanoate

ChemBase ID: 104221
Molecular Formular: C7H14O3
Molecular Mass: 146.18426
Monoisotopic Mass: 146.09429431
SMILES and InChIs

SMILES:
CC(C)COC(=O)C(C)O
Canonical SMILES:
CC(COC(=O)C(O)C)C
InChI:
InChI=1S/C7H14O3/c1-5(2)4-10-7(9)6(3)8/h5-6,8H,4H2,1-3H3
InChIKey:
WBPAQKQBUKYCJS-UHFFFAOYSA-N

Cite this record

CBID:104221 http://www.chembase.cn/molecule-104221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl 2-hydroxypropanoate
IUPAC Traditional name
2-methylpropyl 2-hydroxypropanoate
Synonyms
(R)-(+)-LACTIC ACID ISOBUTYL ESTER
CAS Number
61597-96-4
PubChem SID
162091582
PubChem CID
92814

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155163 external link Add to cart Please log in.
Data Source Data ID
PubChem 92814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.999354  H Acceptors
H Donor LogD (pH = 5.5) 0.9183677 
LogD (pH = 7.4) 0.9183666  Log P 0.91836774 
Molar Refractivity 37.3531 cm3 Polarizability 15.040717 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
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Purity
>95% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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