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13836-62-9 molecular structure
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2-methoxy-2-methylpropanoic acid

ChemBase ID: 56271
Molecular Formular: C5H10O3
Molecular Mass: 118.1311
Monoisotopic Mass: 118.06299418
SMILES and InChIs

SMILES:
O(C(C)(C)C(=O)O)C
Canonical SMILES:
COC(C(=O)O)(C)C
InChI:
InChI=1S/C5H10O3/c1-5(2,8-3)4(6)7/h1-3H3,(H,6,7)
InChIKey:
BKBZFJRHYSCZQA-UHFFFAOYSA-N

Cite this record

CBID:56271 http://www.chembase.cn/molecule-56271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-2-methylpropanoic acid
IUPAC Traditional name
2-methoxy-2-methylpropanoic acid
Synonyms
2-Methoxy-2-methylpropanoic acid
CAS Number
13836-62-9
MDL Number
MFCD07787581
PubChem SID
162061034
PubChem CID
9855465

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.096896  H Acceptors
H Donor LogD (pH = 5.5) -0.8126426 
LogD (pH = 7.4) -2.4968247  Log P 0.60406286 
Molar Refractivity 28.3043 cm3 Polarizability 11.2225 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)
Hydrophobicity(logP)
0.367 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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