Home > Compound List > Compound details
42482-06-4 molecular structure
click picture or here to close

3-(oct-2-en-1-yl)oxolane-2,5-dione

ChemBase ID: 150422
Molecular Formular: C12H18O3
Molecular Mass: 210.26952
Monoisotopic Mass: 210.12559444
SMILES and InChIs

SMILES:
CCCCC/C=C/CC1CC(=O)OC1=O
Canonical SMILES:
CCCCC/C=C/CC1CC(=O)OC1=O
InChI:
InChI=1S/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3
InChIKey:
WSGFXVFLWVXTCJ-UHFFFAOYSA-N

Cite this record

CBID:150422 http://www.chembase.cn/molecule-150422.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(oct-2-en-1-yl)oxolane-2,5-dione
IUPAC Traditional name
3-(oct-2-en-1-yl)oxolane-2,5-dione
Synonyms
2-Octen-1-ylsuccinic anhydride, mixture of cis and trans
2-辛烯基琥珀酸酐,顺反异构体混合物
CAS Number
42482-06-4
MDL Number
MFCD00047133
PubChem SID
162244583
24865909
PubChem CID
5362689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
416487 external link Add to cart Please log in.
Data Source Data ID
PubChem 5362689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0287342  LogD (pH = 7.4) 3.0287342 
Log P 3.0287342  Molar Refractivity 58.2297 cm3
Polarizability 22.704977 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
8-12 °C(lit.) expand Show data source
Boiling Point
168 °C/10 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4694(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H18O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 416487 external link
Packaging
100 mL in poly 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