Home > Compound List > Compound details
4316-35-2 molecular structure
click picture or here to close

(1,1-dimethoxyethyl)benzene

ChemBase ID: 150631
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
CC(c1ccccc1)(OC)OC
Canonical SMILES:
COC(c1ccccc1)(OC)C
InChI:
InChI=1S/C10H14O2/c1-10(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey:
XKSUVRWJZCEYQQ-UHFFFAOYSA-N

Cite this record

CBID:150631 http://www.chembase.cn/molecule-150631.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,1-dimethoxyethyl)benzene
IUPAC Traditional name
(1,1-dimethoxyethyl)benzene
Synonyms
(1,1-Dimethoxyethyl)benzene
(1,1-二甲氧基乙基)苯
CAS Number
4316-35-2
EC Number
224-334-3
MDL Number
MFCD00075617
PubChem SID
162244792
24863462
PubChem CID
78008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
376760 external link Add to cart Please log in.
Data Source Data ID
PubChem 78008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3759878  LogD (pH = 7.4) 2.3759878 
Log P 2.3759878  Molar Refractivity 48.428 cm3
Polarizability 19.06888 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-98 °C/12 mmHg(lit.) expand Show data source
Flash Point
152 °F expand Show data source
67 °C expand Show data source
Density
1.008 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.49(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5C(OCH3)2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 376760 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle