Home > Compound List > Compound details
10599-70-9 molecular structure
click picture or here to close

1-(2,5-dimethylfuran-3-yl)ethan-1-one

ChemBase ID: 90399
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
o1c(cc(c1C)C(=O)C)C
Canonical SMILES:
Cc1oc(c(c1)C(=O)C)C
InChI:
InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
InChIKey:
KBSVBCHYXYXDAG-UHFFFAOYSA-N

Cite this record

CBID:90399 http://www.chembase.cn/molecule-90399.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylfuran-3-yl)ethan-1-one
IUPAC Traditional name
1-(2,5-dimethylfuran-3-yl)ethanone
Synonyms
3-Acetyl-2,5-dimethylfuran
3-Acetyl-2,5-dimethylfuran
1-(2,5-dimethyl-3-furyl)ethanone
1-(2,5-Dimethylfuran-3-yl)ethanone
3-乙酰基-2,5-二甲基呋喃
CAS Number
10599-70-9
EC Number
234-216-3
MDL Number
MFCD00010281
Beilstein Number
112094
PubChem SID
24858269
24901685
162077212
PubChem CID
61527
FEMA ID
3391
Council of Europe Number
10921
Flavis Number
13.066

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.425569  H Acceptors
H Donor LogD (pH = 5.5) 1.0702615 
LogD (pH = 7.4) 1.0702615  Log P 1.0702615 
Molar Refractivity 39.2736 cm3 Polarizability 14.47122 Å3
Polar Surface Area 30.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
136 - 140°C expand Show data source
Boiling Point
198°C expand Show data source
62 °C/0.25 mmHg(lit.) expand Show data source
62°C/0.25mm expand Show data source
Flash Point
174.2 °F expand Show data source
78°C expand Show data source
78°C(172°F) expand Show data source
79 °C expand Show data source
Density
1.038 expand Show data source
1.038 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4865 expand Show data source
n20/D 1.485(lit.) expand Show data source
Hydrophobicity(logP)
1.755 expand Show data source
Organoleptic
nutty; meaty expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
23-24-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H319-H317-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
FCC expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C8H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W339105 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle
Sigma Aldrich - 302694 external link
包装
5 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