1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

HCID 32052
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
23726-92-3
Standard SMILES
CC=CC(=O)C1=C(C)CCCC1(C)C
InChIKey
BGTBFNDXYDYBEY-UHFFFAOYSA-N
Molecular formula
C13H20O
Average molar mass
192.3 g/mol
Monoisotopic mass
192.15141526

Overview

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)- has been reported in Baccharis dracunculifolia and Scutellaria baicalensis with data available.

Names & identifiers

Preferred name
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
IUPAC
1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
English name
(Z)-beta-damascone
Molecular formula
C13H20O
Molecular weight
192.3

Names & synonyms

35044-68-9DTXSID1067885RefChem:196896DTXCID30389351-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-onebeta-damascone1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one2376-92-34-(2.6.6-TRIMETHYL CYCLOHEX-1-ENYL)-BUT-2-EN-4-ONEb-Damascone sum of isomers
Show more names
DAMASCONE(Z)-β-DamasconeFEMA 3243Fema no. 32434-Acetoxy-βDAMASCONE (BETA)Einecs 245-843-7(Z)-beta-Damascone(Z)-beta-Damascone analytical standard2,6,6-Trimethylcyclohex-1-Enyl)-but-2-en-4-one
SCHEMBL856724KBA04468AKOS028109418NS00008075(E)-beta-Damascone 1000 microg/mL in Acetonitrile2,6,6-trimethyl-1-[but-2-enoyl]-cyclohex-1-ene

Database identifiers

CAS
23726-92-3、35044-68-9
PubChem CID
32052
DTXSID
DTXSID1067885
EC Number
620-561-0

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
14

Experimental & physicochemical properties

FragrancesFragrance Ingredient (beta-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Physicochemical properties

Boiling point
271.2 · 271.2±10.0 °C(Predicted)
Density
0.934 g/mL · 0.934 g/mL at 20 °C(lit.)
refractive index
20 · n20/D 1.498
FEMA
3243 · 3243 | 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
FLAVIS Number
7.083 · 07.083 | beta-Damascone
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.4% (1 of 275) of reports.

Warning

H317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 275 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1B (99.6%)

Safety data

F
10-23
wgk
2
tsca
TSCA listed
rtecs
EN0340000
risk_code
43
Signal word
Warning

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 2 consumer products that contain beta-Damascone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 items

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-: ACTIVE

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: ACTIVE

Applications

UsesA food spice that can be used to formulate rose essence.

Upstream & downstream products

Suppliers47 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

Loading…