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1346617-08-0 molecular structure
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(2S)-2-(2H3)methylbutanoic acid

ChemBase ID: 173039
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

SMILES:
[C@@H](CC)(C)C(=O)O
Canonical SMILES:
C[C@H](C(=O)O)CC
InChI:
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
InChIKey:
WLAMNBDJUVNPJU-BYPYZUCNSA-N

Cite this record

CBID:173039 http://www.chembase.cn/molecule-173039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2H3)methylbutanoic acid
IUPAC Traditional name
(2S)-2-(2H3)methylbutanoic acid
Synonyms
(2R)-2-(Methyl-d3)butanoic Acid
(-)-2-(Methyl-d3)butanoic Acid
(R)-(-)-2-(Methyl-d3)butanoic Acid
(R)-2-Methylbutyric Acid-d3
CAS Number
1346617-08-0
PubChem SID
164228949
PubChem CID
71750117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294367 external link Add to cart
PubChem 71750117 external link
Data Source Data ID Price
TRC
M294367 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9691944  H Acceptors
H Donor LogD (pH = 5.5) 0.8222481 
LogD (pH = 7.4) -0.9343738  Log P 1.464745 
Molar Refractivity 26.4461 cm3 Polarizability 10.47515 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294367 external link
Labelled (R)-2-Methylbutyric Acid (M294365). (R)-2-Methylbutyric Acid is a metabolite of Ethyl (E)-2-methyl-2-butenoate (Ethyl tiglate), an important aroma compound in apples and serves as an indicator for genuineness of apple products due to its high opt

REFERENCES

REFERENCES

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  • • Ikeda, Y., et al.: J. Biol. Chem., 258, 9477 (1983)
  • • Schumacher, K., et al.: J. Agric. Food Chem., 46, 4496 (1983)
  • • Beuerle, T., et al.: Lipids, 34, 375 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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