1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one

HCID 42296
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Substructure searchFind similar structures

Basic information

CAS
57378-68-4
Standard SMILES
CC=CC(=O)C1C(C)C=CCC1(C)C
InChIKey
XEJGJTYRUWUFFD-UHFFFAOYSA-N
Molecular formula
C13H20O
Average molar mass
192.3 g/mol
Monoisotopic mass
192.15141526

Names & identifiers

Preferred name
1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one
IUPAC
1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
English name
Delta Damascone
Molecular formula
C13H20O
Molecular weight
192.3

Names & synonyms

71048-82-31-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-oned-damasconeUNII-7F4RIE5P7ESCHEMBL237110HCA37868DB-300387NS00075869G782061-(2,6,6-trimethylcyclohex-3-enyl)but-2-en-1-one1-(2,6,6-trimethyl-cyclohex-3-enyl)-but-2-en-1-oneδ-Damascone
Show more names
a-Damascone1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-oneδ-Damaoneγ-DamasconeButane turkoneδ-Damascone DISCONTINUEDDelta Damascone USP/EP/BPDelta-Damascone (3 x 0.5 mL) (DISCONTINUED)

Database identifiers

CAS
57378-68-4、71048-82-3
PubChem CID
42296
DTXSID
DTXSID2052235
EC Number
275-156-8

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Boiling point
253 °C · 253 °C
Density
0.89 · 0.890±0.06 g/cm3(Predicted)
refractive index
20 · n20/D 1.490-1.500
FEMA
3622 · 3622 | DELTA-1-(2,6,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
FLAVIS Number
7.13 · 07.130 | delta-Damascone
Odor
10 % · at 10.00 % in dipropylene glycol. fruity sweet rose natural petal cassis black currant tobacco

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (65.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (65.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (45.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (99.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 178 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 01-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16254
Hazard Classes and CategoriesAcute Tox. 4 (65.7%)；Skin Irrit. 2 (65.7%)；Skin Sens. 1A (100%)；Aquatic Acute 1 (45.5%)；Aquatic Chronic 1 (99.4%)

Regulatory information

Regulatory InformationStatus: Active Update: 01-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16254

Safety data

wgk
WGK 3
tsca
TSCA listed
hs_code
2914299000
Signal word
Warning
Symbol(GHS)
GHS07,GHS09
Storage Class
10 - Combustible liquids

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 33 consumer products that contain Trans-Rose Ketone-3 in the following categories is provided:；• Auto Products；• Inside the Home
Use ClassificationFragrance Ingredients

Applications

Usesδ-Damascone may be used as an analytical reference standard for the determination of the analyte in perfume and essential oils by lowtemperature plasma ionization mass spectrometry.

Upstream & downstream products

Suppliers58 total

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

9 records
New reaction record

Compound notes

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