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122331-03-7 molecular structure
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ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate

ChemBase ID: 156489
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
CCOC(=O)[C@H]1CCC[C@@H]1O
Canonical SMILES:
CCOC(=O)[C@H]1CCC[C@@H]1O
InChI:
InChI=1S/C8H14O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKey:
IIFIGGNBUOZGAB-BQBZGAKWSA-N

Cite this record

CBID:156489 http://www.chembase.cn/molecule-156489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate
IUPAC Traditional name
ethyl (1S,2S)-2-hydroxycyclopentane-1-carboxylate
Synonyms
Ethyl (1S,2S)-trans-2-hydroxycyclopentanecarboxylate
(1S,2S)-反式-2-羟基环戊烷羧酸乙酯
CAS Number
122331-03-7
MDL Number
MFCD04037988
PubChem SID
162250627
PubChem CID
10855738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
19713 external link Add to cart Please log in.
Data Source Data ID
PubChem 10855738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.695844  H Acceptors
H Donor LogD (pH = 5.5) 0.71747875 
LogD (pH = 7.4) 0.71747875  Log P 0.7174788 
Molar Refractivity 40.2781 cm3 Polarizability 16.156979 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)
Refractive Index
n20/D 1.457 expand Show data source
Optical Rotation
[α]/D +66.0±3°, c = 1.1 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
Empirical Formula (Hill Notation)
C8H14O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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