Home > Compound List > Compound details
6044-68-4 molecular structure
click picture or here to close

3,3-dimethoxyprop-1-ene

ChemBase ID: 138177
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

SMILES:
COC(C=C)OC
Canonical SMILES:
COC(C=C)OC
InChI:
InChI=1S/C5H10O2/c1-4-5(6-2)7-3/h4-5H,1H2,2-3H3
InChIKey:
OBWGMYALGNDUNM-UHFFFAOYSA-N

Cite this record

CBID:138177 http://www.chembase.cn/molecule-138177.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-dimethoxyprop-1-ene
IUPAC Traditional name
3,3-dimethoxy-propene
Synonyms
3,3-Dimethoxy-1-propene
Acrolein dimethyl acetal
3,3-二甲氧基-1-丙烯
丙烯醛二甲缩醛
CAS Number
6044-68-4
EC Number
227-936-4
MDL Number
MFCD00008632
Beilstein Number
1700037
PubChem SID
162232435
24851444
PubChem CID
80145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
190543 external link Add to cart Please log in.
Data Source Data ID
PubChem 80145 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1347018  LogD (pH = 7.4) 1.1347018 
Log P 1.1347018  Molar Refractivity 27.9563 cm3
Polarizability 11.08584 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
89-90 °C(lit.) expand Show data source
Flash Point
26.6 °F expand Show data source
-3 °C expand Show data source
Density
0.862 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.395(lit.) expand Show data source
RTECS
UC8500000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3384 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16-23-24/25-29-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 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 3384 6.1/PG 1 expand Show data source
Purity
98% expand Show data source
Linear Formula
H2C=CHCH(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 190543 external link
Packaging
5, 25 mL 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