1-(3-Furyl)-4-methyl-1-pentanone

HCID 68381CAS 553-84-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CCC(=O)c1ccoc1
InChIKey
LVHLZMUFIYAEQB-UHFFFAOYSA-N
Molecular formula
C10H14O2
Average molar mass
166.22 g/mol
Monoisotopic mass
166.09937969

Overview

Perilla ketone is an aromatic ketone.

Names & identifiers

Preferred name
1-(3-Furyl)-4-methyl-1-pentanone
IUPAC
1-(furan-3-yl)-4-methylpentan-1-one
English name
perilla ketone
Molecular formula
C10H14O2
Molecular weight
166.22

Names & synonyms

Perilla ketone553-84-41-(3-Furyl)-4-methyl-1-pentanonebeta-Furyl isoamyl ketone1-(3-Furanyl)-4-methyl-1-pentanoneNSC-348407CV69S6Y94VDTXSID10203828RefChem:860313DTXCID40126319perillaketone1-(furan-3-yl)-4-methylpentan-1-one
Show more names
1-Pentanone, 1-(3-furanyl)-4-methyl-Purple Mint Plant IsolateNSC348407BRN 01146241-(3-furyl)-4-methyl-pentan-1-oneCHEMBL4697535-17-09-00480 (Beilstein Handbook Reference)1-furan-3-yl-4-methylpentan-1-one

Database identifiers

CAS
553-84-4
PubChem CID
68381
DTXSID
DTXSID10203828
ChEMBL
CHEMBL469753
ChEBI
CHEBI:195771
UNII
CV69S6Y94V
EC Number
107-772-9
Nikkaji
J69.495I

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
30.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
12

Experimental & physicochemical properties

LogP · 2 items

2.76

2.76

Boiling Point223.00 to 225.00 °C. @ 760.00 mm Hg

Physicochemical properties

Boiling point
196 ° · bp 196°
Density
1515 · d1515 0.9920
refractive index
20 · nD20 1.4781
storage temp.
Amber Vial, Refrigerator, Under inert atmosphere
solubility
Acetone (Slightly), Chloroform (Slightly), Methanol (Sparingly)
form
Oil

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

Toxicity
LD50 in female, male mice, male rats (mg/kg): 2.5, 6, 10 i.p. (Wilson)
Signal word
Danger
Symbol(GHS)
GHS06
Hazard statements
H301-H315-H319-H335
Precautionary statements
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Applications

UsesPerilla Ketone is an oil from Perilla frutescens which is very toxic as it is a potent pulmonary edemagenic agent for laboratory animals and livestock. This compound is commonly used in oriental foods.

Upstream & downstream products

Suppliers26 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
浙江雅辰药物科技股份有限公司13674959855 13674959855 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma

Related reactions

1 records
New reaction record

Linked notes

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