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1193-79-9 molecular structure
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1-(5-methylfuran-2-yl)ethan-1-one

ChemBase ID: 27425
Molecular Formular: C7H8O2
Molecular Mass: 124.13722
Monoisotopic Mass: 124.0524295
SMILES and InChIs

SMILES:
c1(oc(cc1)C)C(=O)C
Canonical SMILES:
Cc1ccc(o1)C(=O)C
InChI:
InChI=1S/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H3
InChIKey:
KEFJLCGVTHRGAH-UHFFFAOYSA-N

Cite this record

CBID:27425 http://www.chembase.cn/molecule-27425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-methylfuran-2-yl)ethan-1-one
IUPAC Traditional name
2-acetyl-5-methylfuran
5-methyl-2-furylmethylketone
Synonyms
1-(5-Methyl-2-furyl)ethanone
2-Acetyl-5-methylfuran
2-Acetyl-5-methylfuran
1-(5-methylfuran-2-yl)ethanone
5-甲基-2-乙酰基呋喃
2-乙酰基-5-甲基呋喃
CAS Number
1193-79-9
EC Number
214-779-1
MDL Number
MFCD00003243
Beilstein Number
110853
PubChem SID
24858047
24901807
160990732
PubChem CID
14514
FEMA ID
3609
Council of Europe Number
11038
Flavis Number
13.083

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.615871  H Acceptors
H Donor LogD (pH = 5.5) 0.79070127 
LogD (pH = 7.4) 0.79070127  Log P 0.7907013 
Molar Refractivity 34.0014 cm3 Polarizability 12.712926 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)
Boiling Point
100-101 °C/25 mmHg(lit.) expand Show data source
100-101°C/25mm expand Show data source
100-101°C/25mm expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
80°C(176°F) expand Show data source
Density
1.066 expand Show data source
1.066 g/mL at 25 °C(lit.) expand Show data source
1.068 expand Show data source
Refractive Index
1.5130 expand Show data source
n20/D 1.512(lit.) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
Organoleptic
nutty expand Show data source
Storage Warning
Harmful expand Show data source
IRRITANT expand Show data source
RTECS
LT8528000 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
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H227 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P210-P280-P301+P310-P321-P405-P501A 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
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C7H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W360902 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle
Sigma Aldrich - 299553 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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