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60856-85-1 molecular structure
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ethyl (2S)-2-hydroxy-4-methylpentanoate

ChemBase ID: 168219
Molecular Formular: C8H16O3
Molecular Mass: 160.21084
Monoisotopic Mass: 160.10994437
SMILES and InChIs

SMILES:
C(C[C@@H](C(=O)OCC)O)(C)C
Canonical SMILES:
CCOC(=O)[C@H](CC(C)C)O
InChI:
InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1
InChIKey:
QRHOWVDPHIXNEN-ZETCQYMHSA-N

Cite this record

CBID:168219 http://www.chembase.cn/molecule-168219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2S)-2-hydroxy-4-methylpentanoate
IUPAC Traditional name
ethyl (2S)-2-hydroxy-4-methylpentanoate
Synonyms
(2S)-2-Hydroxy-4-methylpentanoic Acid Ethyl Ester
Ethyl (S)-2-Hydroxyisocaproate
Ethyl L-Leucate
(S)-(-)-Ethyl Leucate
CAS Number
60856-85-1
PubChem SID
162262351
PubChem CID
13237362

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E679505 external link Add to cart
PubChem 13237362 external link
Data Source Data ID Price
TRC
E679505 external link Add to cart Please log in.
Data Source Data ID
PubChem 13237362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.699109  H Acceptors
H Donor LogD (pH = 5.5) 1.2849826 
LogD (pH = 7.4) 1.2849804  Log P 1.2849827 
Molar Refractivity 42.0311 cm3 Polarizability 16.871761 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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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E679505 external link
Used for the synthesis of optically active forms of Ipsenol, the pheromone of Ips bark beetles.

REFERENCES

REFERENCES

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  • • Mori, K., et al.: Tetrahedron, 32, 1101 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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