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1125-88-8 molecular structure
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(dimethoxymethyl)benzene

ChemBase ID: 52259
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
C(c1ccccc1)(OC)OC
Canonical SMILES:
COC(c1ccccc1)OC
InChI:
InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
InChIKey:
HEVMDQBCAHEHDY-UHFFFAOYSA-N

Cite this record

CBID:52259 http://www.chembase.cn/molecule-52259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(dimethoxymethyl)benzene
IUPAC Traditional name
α,α-dimethoxytoluene
Synonyms
Benzaldehyde dimethyl acetal
Benzaldehyde dimethylacetal
(Dimethoxymethyl)benzene
α,α-Dimethoxytoluene
Benzaldehyde dimethyl acetal
(Dimethoxymethyl)benzene
alpha,alpha-Dimethoxytoluene
苯甲醛缩二甲醇
α,α-二甲氧基甲苯
苯甲醛二甲缩醛
CAS Number
1125-88-8
EC Number
214-413-0
MDL Number
MFCD00008491
Beilstein Number
2044501
PubChem SID
24863815
24853541
162057022
24847413
24900866
PubChem CID
62375
FEMA ID
2128
Council of Europe Number
37
Flavis Number
6.003

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1279252  LogD (pH = 7.4) 2.1279252 
Log P 2.1279252  Molar Refractivity 43.4062 cm3
Polarizability 17.225885 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
196°C expand Show data source
196°C expand Show data source
87-89 °C/18 mmHg(lit.) expand Show data source
87-89°C/18mm expand Show data source
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
69°C expand Show data source
69°C(156°F) expand Show data source
Density
1.01 expand Show data source
1.014 expand Show data source
1.014 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4935 expand Show data source
n20/D 1.493(lit.) expand Show data source
n20/D 1.494 expand Show data source
Organoleptic
floral; nutty expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
RTECS
CU5774000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
22-36/37/38 expand Show data source
Safety Statements
23-24/25 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H227 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280F expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Linear Formula
C6H5CH(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 381438 external link
Packaging
100 mL in glass bottle
Sigma Aldrich - 226076 external link
Packaging
100, 500 g in poly bottle
Application
An effective reagent used for construction of selenocarbonyl compounds.1
Sigma Aldrich - W212806 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum
Sigma Aldrich - 12025 external link
Other Notes
Reagent for a convenient introduction of the O-benzylidene group into carbohydrates1,2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Forms benzylidene derivatives with 1,2 and 1,3-diols, including carbohydrates, by acetal exchange: Carbohydr. Res., 21, 473 (1972); 44, 227 (1975); 137, 282 (1985); Chem. Lett., 335 (1989); J. Chem. Soc., Chem. Commun., 1304 (1992). The group can be cleaved by a variety of methods, including acid hydrolysis and catalytic hydrogenolysis.
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PATENTS

PATENTS

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INTERNET

INTERNET

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