4-(2-Furyl)-2-butanone

HCID 12780
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Substructure searchFind similar structures

Basic information

CAS
699-17-2
Standard SMILES
CC(=O)CCc1ccco1
InChIKey
GGJUJWSDTDBTLX-UHFFFAOYSA-N
Molecular formula
C8H10O2
Average molar mass
138.16 g/mol
Monoisotopic mass
138.06807956

Overview

1-(2-Furyl)butan-3-one is a heteroarene.

Names & identifiers

Preferred name
4-(2-Furyl)-2-butanone
IUPAC
4-(furan-2-yl)butan-2-one
English name
4-(2-furyl)-2-butanon
Molecular formula
C8H10O2
Molecular weight
138.16

Names & synonyms

4-(2-Furyl)butan-2-one4-(furan-2-yl)butan-2-one699-17-2Furfurylacetone2-Butanone, 4-(2-furanyl)-4-(2-Furyl)-2-butanone1-(2-Furyl)butan-3-one1-(2-furyl)-3-butanone1-(2-furanyl)-3-butanone2-BUTANONE, 4-(2-FURYL)-BRN 0112135EINECS 211-831-5
Show more names
4-(2-furyl)-2-butanon4-(2-furanyl)-2-butanon2-Butanone,4-(2-furanyl)-
K3634NE7KSAI3-19477DTXSID20524434-17-00-04559 (Beilstein Handbook Reference)1-(2-FURYL)BUTAN-3-ONE [FHFI]RefChem:512484DTXCID4031015211-831-5

Database identifiers

CAS
699-17-2
PubChem CID
12780
DTXSID
DTXSID2052443
ChEBI
CHEBI:179265
UNII
K3634NE7KS
EC Number
211-831-5
Nikkaji
J42.070K

Properties

Computed structural properties

XLogP
0.8
Topological polar surface area
30.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
10

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

Slightly soluble in water

Soluble (in ethanol)

Physical DescriptionColourless solid; Spicy caramel aroma

Physicochemical properties

Boiling point
203 °C · 203°C (estimate)
Density
1.0361 · 1.0361
refractive index
1.4696 · 1.4696 (estimate)
FEMA
4120 · 4120 | 1-(2-FURYL)BUTAN-3-ONE
FLAVIS Number
13.138 · 13.138 | 1-(2-Furyl)butan-3-one
Odor
100 % · at 100.00 %. spicy caramel

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

tsca
TSCA listed
Signal word
Warning
Symbol(GHS)
GHS07
hazard_class
IRRITANT
Hazard statements
H319-H302-H335-H315-H227
Precautionary statements
P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Butanone, 4-(2-furanyl)-: ACTIVE

Suppliers6 total

江苏南创化学与生命健康研究院有限公司15720605021
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]

Additional notes

DefinitionChEBI: 1-(2-Furyl)butan-3-one is a heteroarene.

Related reactions

2 records
New reaction record

Compound notes

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