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62638-06-6 molecular structure
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1,3-dimethyl cyclohexane-1,3-dicarboxylate

ChemBase ID: 273387
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
C(=O)(C1CC(C(=O)OC)CCC1)OC
Canonical SMILES:
COC(=O)C1CCCC(C1)C(=O)OC
InChI:
InChI=1S/C10H16O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h7-8H,3-6H2,1-2H3
InChIKey:
BZUOYGUOKMUSPA-UHFFFAOYSA-N

Cite this record

CBID:273387 http://www.chembase.cn/molecule-273387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl cyclohexane-1,3-dicarboxylate
IUPAC Traditional name
1,3-dimethyl cyclohexane-1,3-dicarboxylate
Synonyms
1,3-dimethyl cyclohexane-1,3-dicarboxylate
DiMethyl cyclohexane-1,3-dicarboxylate
CAS Number
62638-06-6
MDL Number
MFCD07779254
PubChem SID
164329297
PubChem CID
138896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4046891  LogD (pH = 7.4) 1.4046891 
Log P 1.4046891  Molar Refractivity 49.624 cm3
Polarizability 20.010502 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.652 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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