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224317-93-5 molecular structure
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1,4-bis[(3,7-dimethyloctyl)oxy]benzene

ChemBase ID: 150451
Molecular Formular: C26H46O2
Molecular Mass: 390.64224
Monoisotopic Mass: 390.34978071
SMILES and InChIs

SMILES:
CC(C)CCCC(C)CCOc1ccc(cc1)OCCC(C)CCCC(C)C
Canonical SMILES:
CC(CCCC(C)C)CCOc1ccc(cc1)OCCC(CCCC(C)C)C
InChI:
InChI=1S/C26H46O2/c1-21(2)9-7-11-23(5)17-19-27-25-13-15-26(16-14-25)28-20-18-24(6)12-8-10-22(3)4/h13-16,21-24H,7-12,17-20H2,1-6H3
InChIKey:
KXBVZLQGEJXWDW-UHFFFAOYSA-N

Cite this record

CBID:150451 http://www.chembase.cn/molecule-150451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis[(3,7-dimethyloctyl)oxy]benzene
IUPAC Traditional name
1,4-bis[(3,7-dimethyloctyl)oxy]benzene
Synonyms
1,4-Bis[(3′,7′-dimethyloctyl)oxy]benzene
1,4-双[(3′,7′-二甲基辛基)氧]苯
CAS Number
224317-93-5
MDL Number
MFCD03427148
PubChem SID
162244612
24879437
PubChem CID
3576277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554863 external link Add to cart Please log in.
Data Source Data ID
PubChem 3576277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.010327  LogD (pH = 7.4) 9.010327 
Log P 9.010327  Molar Refractivity 121.734 cm3
Polarizability 48.575947 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
35-38 °C 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H4[OCH2CH2CH(CH3)(CH2)3CH(CH3)2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554863 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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