5-Ethyl-2,3,4,5-tetramethyl-2-cyclohexenone

HCID 86558

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Basic information

CAS: 17369-60-7
Standard SMILES: CCC1(C)CC(=O)C(C)=C(C)C1C
InChIKey: WVMYETLAAOQTLM-UHFFFAOYSA-N
Molecular formula: C12H20O
Average molar mass: 180.29 g/mol
Monoisotopic mass: 180.15141526

Overview

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Names & identifiers

Preferred name: 5-Ethyl-2,3,4,5-tetramethyl-2-cyclohexenone
IUPAC: 5-ethyl-2,3,4,5-tetramethylcyclohex-2-en-1-one
English name: 5-ethyl-2,3,4,5-tetramethylcyclohexen-1-one
Molecular formula: C12H20O
Molecular weight: 180.29

Names & synonyms

5-Ethyl-2,3,4,5-tetramethylcyclohexen-1-one5-Ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one5-Ethyl-2,3,4,5-tetramethyl-2-cyclohexenone9MM11393HFEINECS 241-403-32-Cyclohexen-1-one, 5-ethyl-2,3,4,5-tetramethyl-FEMA NO. 3061, 2,3,4,5-TETRAMETHYL-RefChem:535485(+-)-5-ETHYL-2,3,4,5-TETRAMETHYL-2-CYCLOHEXENONE5-ETHYL-2,3,4,5-TETRAMETHYL-2-CYCLOHEXENONE, (+-)-17369-60-75-ethyl-2,3,4,5-tetramethylcyclohex-2-en-1-one

Show more names

Fema no. 3061

UNII-9MM11393HFSCHEMBL3505196DTXSID90864774WVMYETLAAOQTLM-UHFFFAOYSA-NNS00051245Q27272744(+/-)-5-ETHYL-2,3,4,5-TETRAMETHYL-2-CYCLOHEXENONE5-ETHYL-2,3,4,5-TETRAMETHYL-2-CYCLOHEXENONE, (+/-)-

Database identifiers

CAS: 17369-60-7
PubChem CID: 86558
DTXSID: DTXSID90864774

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 262

Experimental & physicochemical properties

FragrancesFragrance Ingredient (5-Ethyl-2,3,4,5-tetramethylcyclohexen-1-one) -> IFRA transparency List

Density0.927-0.934

Solubility · 2 items

slightly soluble in water;soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point113-115 °C

Refractive Index1.485-1.490

Physical DescriptionAlmost colourless, oily liquid; warm carmellic fruity,spicy odour; pleasant carmellic fruity flavor

Physicochemical properties

FEMA: 3061 · 3061 | TETRAMETHYL ETHYLCYCLOHEXENONE (MIXTURE OF ISOMERS)
FLAVIS Number: 7.035 · 07.035 | Tetramethyl ethylcyclohexenone (mixture of isomers)
Odor: 10 % · at 10.00 % in propylene glycol. caramel fruity spicy
Odor Type: caramellic

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 1376 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information2-Cyclohexen-1-one, 5-ethyl-2,3,4,5-tetramethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Suppliers1 total

陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]

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Compound notes

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