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1192-62-7 molecular structure
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1-(furan-2-yl)ethan-1-one

ChemBase ID: 85707
Molecular Formular: C6H6O2
Molecular Mass: 110.11064
Monoisotopic Mass: 110.03677943
SMILES and InChIs

SMILES:
o1c(ccc1)C(=O)C
Canonical SMILES:
CC(=O)c1ccco1
InChI:
InChI=1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey:
IEMMBWWQXVXBEU-UHFFFAOYSA-N

Cite this record

CBID:85707 http://www.chembase.cn/molecule-85707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(furan-2-yl)ethan-1-one
IUPAC Traditional name
acetylfuran
Synonyms
2-Acetylfuran
2-Furyl methyl ketone
1-(furan-2-yl)ethanone
2-Acetyl furan
1-(Furan-2-yl)ethan-1-one
2-Acetylfuran
2-Furyl methyl ketone
2-Acetylfuran
2-乙酰基呋喃
2-呋喃基甲基酮
2-乙酰基呋喃
CAS Number
1192-62-7
EC Number
214-757-1
MDL Number
MFCD00003242
Beilstein Number
107909
PubChem SID
24901503
24890568
162072823
24871804
PubChem CID
14505
FEMA ID
3163
Council of Europe Number
4113
Flavis Number
13.054

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.370532  H Acceptors
H Donor LogD (pH = 5.5) 0.59114 
LogD (pH = 7.4) 0.5911399  Log P 0.59114 
Molar Refractivity 28.8517 cm3 Polarizability 10.9544115 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)
Apperance
light yellow to orange, darkens over time expand Show data source
Melting Point
26-28 °C expand Show data source
26-28 °C(lit.) expand Show data source
26-30°C expand Show data source
27-30°C expand Show data source
Boiling Point
171-173°C expand Show data source
171-173°C expand Show data source
67 °C/10 mmHg(lit.) expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
71°C expand Show data source
71°C(159°F) expand Show data source
Density
1.098 expand Show data source
1.098 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.507 expand Show data source
1.5070 expand Show data source
n20/D 1.5070(lit.) expand Show data source
Organoleptic
almond; beef; caramel; musty; coffee; potato; tobacco expand Show data source
Storage Warning
Toxic/Corrosive/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold expand Show data source
RTECS
OB3870000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 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
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
20/21-25-41 expand Show data source
21-23/25-36 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H311-H318-H332 expand Show data source
H300-H311-H330-H319 expand Show data source
GHS Precautionary statements
P264-P280-P301 + P310-P305 + P351 + P338-P312 expand Show data source
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C6H6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W316318 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Burley tobacco, chestnuts, cocoa, coffee, cooked beef and pork, raisins, roasted almonds and peanuts. tamarind, tea, yogurt and wheat bread.
Packaging
1 kg in glass bottle
5kg packaged in closed-head poly drums; sample, 1kg packaged in glass bottles
5, 10 kg in comp drum
Sigma Aldrich - A16254 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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