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129236-97-1 molecular structure
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1,4-bis(decyloxy)benzene

ChemBase ID: 152957
Molecular Formular: C26H46O2
Molecular Mass: 390.64224
Monoisotopic Mass: 390.34978071
SMILES and InChIs

SMILES:
CCCCCCCCCCOc1ccc(cc1)OCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCOc1ccc(cc1)OCCCCCCCCCC
InChI:
InChI=1S/C26H46O2/c1-3-5-7-9-11-13-15-17-23-27-25-19-21-26(22-20-25)28-24-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-24H2,1-2H3
InChIKey:
MMGPQYJNRFGRQK-UHFFFAOYSA-N

Cite this record

CBID:152957 http://www.chembase.cn/molecule-152957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(decyloxy)benzene
IUPAC Traditional name
1,4-bis(decyloxy)benzene
Synonyms
1,4-Bis(decyloxy)benzene
1,4-双(癸氧基)苯
CAS Number
129236-97-1
MDL Number
MFCD01846569
PubChem SID
162247099
24880865
PubChem CID
2753492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
576514 external link Add to cart Please log in.
Data Source Data ID
PubChem 2753492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.640525  LogD (pH = 7.4) 9.640525 
Log P 9.640525  Molar Refractivity 121.9436 cm3
Polarizability 48.575947 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-70 °C(lit.) 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
(CH3(CH2)9O)2C6H4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 576514 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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