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3399-22-2 molecular structure
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1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate

ChemBase ID: 147996
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
COC(=O)[C@H]1CC[C@@H](CC1)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1CC[C@H](CC1)C(=O)OC
InChI:
InChI=1S/C10H16O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8-
InChIKey:
LNGAGQAGYITKCW-ZKCHVHJHSA-N

Cite this record

CBID:147996 http://www.chembase.cn/molecule-147996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate
IUPAC Traditional name
1,4-dimethyl (1r,4r)-cyclohexane-1,4-dicarboxylate
Synonyms
Dimethyl trans-cyclohexane-1,4-dicarboxylate
反式-1,4-环己烷二羧酸二甲酯
CAS Number
3399-22-2
MDL Number
MFCD00063917
Beilstein Number
2213375
PubChem SID
24862689
162242176
PubChem CID
7198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7198 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 Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69 °C expand Show data source
67-69 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H10(CO2CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 366684 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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