6,10-Dimethylundeca-5,9-Dien-2-One

HCID 19633

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 68228-05-7
Standard SMILES: CC(=O)CCC=C(C)CCC=C(C)C
InChIKey: HNZUNIKWNYHEJJ-UHFFFAOYSA-N
Molecular formula: C13H22O
Average molar mass: 194.31 g/mol
Monoisotopic mass: 194.16706532

Overview

Geranylacetone has been reported in Cecropia glaziovii, Cecropia pachystachya, and other organisms with data available.

Names & identifiers

Preferred name: 6,10-Dimethylundeca-5,9-Dien-2-One
IUPAC: 6,10-dimethylundeca-5,9-dien-2-one

Names & synonyms

6,10-Dimethylundeca-5,9-dien-2-oneRefChem:1073536211-711-2689-67-8DTXSID10215866,10-dimethyl-5,9-undecadiene-2-oneNSC 4066796,10-Dimethyl-undeca-5,9-dien-2-oneneryl acetoneMFCD00008910Geranylacetone(Z/E)EINECS 211-711-2

Show more names

AI3-04987Undecadien-2-one, 6,10-dimethyl-(5E)-6,10-dimethyl-2-undeca-5,9-dienone5,9-Undecadien-2-one, 6,10-dimethyl-, (A836300EC 211-711-2SCHEMBL112856orb1298994

Database identifiers

CAS: 68228-05-7、689-67-8
PubChem CID: 19633
DTXSID: DTXSID1021586
ChEMBL: CHEMBL3184326
EC Number: 211-711-2

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 230

Experimental & physicochemical properties

FragrancesFragrance Ingredient (6,10-Dimethylundeca-5,9-dien-2-one) -> IFRA transparency List

Density0.861-0.873

Solubility · 2 items

slightly soluble in water; soluble in oil

sparingly soluble (in ethanol)

Boiling Point247 °C

Refractive Index1.462-1.472

Physical DescriptionColourless slightly yellow liquid; fresh floral but penetrating sweet-rosey aroma

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]

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

Aggregated GHS information provided per 1704 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: 5,9-Undecadien-2-one, 6,10-dimethyl-

Chemical: Undecadien-2-one, 6,10-dimethyl-

Status: Active Update: 20-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16381

5,9-Undecadien-2-one, 6,10-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 items

5,9-Undecadien-2-one, 6,10-dimethyl-: ACTIVE

Undecadien-2-one, 6,10-dimethyl-: INACTIVE

Related reactions

8 records

New reaction record

HRID 97585As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 148292As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 436873As reactantuspto-grants-1977_06

HRID 1555278As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1563421As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 2157254As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2295390As reactantuspto-grants-1984_01

HRID 2348133As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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