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77-76-9 molecular structure
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2,2-dimethoxypropane

ChemBase ID: 78097
Molecular Formular: C5H12O2
Molecular Mass: 104.14758
Monoisotopic Mass: 104.08372962
SMILES and InChIs

SMILES:
O(C(OC)(C)C)C
Canonical SMILES:
COC(OC)(C)C
InChI:
InChI=1S/C5H12O2/c1-5(2,6-3)7-4/h1-4H3
InChIKey:
HEWZVZIVELJPQZ-UHFFFAOYSA-N

Cite this record

CBID:78097 http://www.chembase.cn/molecule-78097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethoxypropane
IUPAC Traditional name
2,2-dimethoxypropane
Synonyms
acetone dimethyl acetal
2,2-Dimethoxypropane
2,2-Dimethoxypropane
Acetone dimethyl acetal 98%
2,2-Dimethoxypropane
DMP
ACETONE DIMETHYL ACETAL
丙酮缩二甲醇
2,2-二甲氧基丙烷
CAS Number
77-76-9
EC Number
201-056-0
MDL Number
MFCD00008479
Beilstein Number
635678
PubChem SID
24859870
24893272
24886512
162042919
PubChem CID
6495
Chemspider ID
6250
Wikipedia Title
2,2-Dimethoxypropane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6652705  LogD (pH = 7.4) 0.6652705 
Log P 0.6652705  Molar Refractivity 28.7296 cm3
Polarizability 11.331112 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)
Solubility
15 g/L (20 °C) in water expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-47°C expand Show data source
-47°C expand Show data source
Boiling Point
79-81 °C expand Show data source
79-81°C expand Show data source
79-81°C expand Show data source
83 °C(lit.) expand Show data source
83°C expand Show data source
Flash Point
-10 °C expand Show data source
-11°C expand Show data source
-11°C(12°F) expand Show data source
14 °F expand Show data source
Density
0.847 g/mL at 25 °C(lit.) expand Show data source
0.848 expand Show data source
0.85 g/cm3 expand Show data source
Refractive Index
0.848 expand Show data source
1.3780 expand Show data source
n20/D 1.378 expand Show data source
n20/D 1.378(lit.) expand Show data source
Vapor Pressure
60 mmHg ( 15.8 °C) expand Show data source
Vapor Density
3.59 (vs air) expand Show data source
Storage Warning
Highly Flammable/Irritant/Moisture Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN3271 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
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36 expand Show data source
Safety Statements
26 expand Show data source
9-16-23-26-33-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
31 %, 58 °F expand Show data source
6 %, 27 °F expand Show data source
GHS Hazard statements
H225-H319 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338 expand Show data source
P210-P305+P351+P338 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
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥99.4% (GC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
for GC derivatization expand Show data source
purum expand Show data source
reagent grade expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
bottle of 25 g expand Show data source
Description
Alkylation reagent expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Derivatization reagent for
Esterifications expand Show data source
Linear Formula
(CH3)2C(OCH3)2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D136808 external link
Application
Reagent for the preparation of 1,2-diols as acetonides.1
Packaging
18 L in steel drum
25, 500 mL in glass bottle
2, 2.5 L in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Widely used for the isopropylidenation of diols; see, e.g.: Org. Synth. Coll., 9, 450, 717 (1998). Isopropylidenation of acid-sensitive carbohydrates in the presence of 2,3-Dichloro-5,6-dicyanobenzoquinone, A11879: Acta Chem. Scand., 47, 843 (1993); preparation of acyclic mixed acetals of carbohydrates: Acta Chem. Scand., 48, 80 (1994). For use in the cyclization of N-Boc serine methyl ester to the oxazolidine, see: Org. Synth. Coll., 9, 300 (1998).
  • • Methyl ester hydrochlorides of amino acids can be conveniently prepared with excess reagent in combination with conc. HCl. Water is removed in situ, thus displacing the equilibrium in favor of the ester: J. Org. Chem., 28, 3898 (1963). Methyl esters of non-aromatic acids can also be prepared with the reagent in MeOH with a catalytic amount of HCl or TMS chloride: Tetrahedron Lett., 38, 2685 (1997).
  • • Methoxylating agent for preparation of acetals by acid-catalyzed exchange: J. Org. Chem., 25, 521 (1960). Also used as a water-scavenger in the preparation of acetals from higher-boiling alcohols and ketones: Org. Synth. Coll., 5, 292 (1973).
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PATENTS

PATENTS

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INTERNET

INTERNET

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