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60526-81-0 molecular structure
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1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene

ChemBase ID: 139389
Molecular Formular: C17H28O2
Molecular Mass: 264.40302
Monoisotopic Mass: 264.20893014
SMILES and InChIs

SMILES:
CCCCCCC(C)(C)c1cc(cc(c1)OC)OC
Canonical SMILES:
CCCCCCC(c1cc(OC)cc(c1)OC)(C)C
InChI:
InChI=1S/C17H28O2/c1-6-7-8-9-10-17(2,3)14-11-15(18-4)13-16(12-14)19-5/h11-13H,6-10H2,1-5H3
InChIKey:
MYYOUJBZUGHFNX-UHFFFAOYSA-N

Cite this record

CBID:139389 http://www.chembase.cn/molecule-139389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene
IUPAC Traditional name
1,3-dimethoxy-5-(2-methyloctan-2-yl)benzene
Synonyms
1-(1,1-Dimethylheptyl)-3,5-dimethoxybenzene
1-(1,1-二甲基庚基)-3,5-二甲氧基苯
CAS Number
60526-81-0
EC Number
262-280-2
MDL Number
MFCD04974108
PubChem SID
24881562
162233637
PubChem CID
108961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
595225 external link Add to cart Please log in.
Data Source Data ID
PubChem 108961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4258027  LogD (pH = 7.4) 5.4258027 
Log P 5.4258027  Molar Refractivity 80.6553 cm3
Polarizability 31.879686 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
122 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.943 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.500(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
97% expand Show data source
Linear Formula
H3C(CH2)5 C(CH3)2 C6H3(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595225 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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