beta-HOMOCYCLOCITRAL

HCID 61124
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Basic information

CAS
472-66-2
Standard SMILES
CC1=C(CC=O)C(C)(C)CCC1
InChIKey
VHTFHZGAMYUZEP-UHFFFAOYSA-N
Molecular formula
C11H18O
Average molar mass
166.26 g/mol
Monoisotopic mass
166.1357652

Overview

2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde is an aldehyde.

Names & identifiers

Preferred name
beta-HOMOCYCLOCITRAL
IUPAC
2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
English name
2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE
Molecular formula
C11H18O
Molecular weight
166.26

Names & synonyms

2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde472-66-2beta-Homocyclocitral2,6,6-Trimethyl-1-cyclohexen-1-acetaldehydeFEMA No. 34741-CYCLOHEXENE-1-ACETALDEHYDE, 2,6,6-TRIMETHYL-Cyclohomocitral, beta-Homocyclocitral, beta-Apo-8-carotenal, beta-DTXSID00470882-(2,6,6-trimethylcyclohex-1-en-1-yl)acetaldehydeCQ51RNO61H
Show more names
β-HomocyclocitralFEMA 3474B-HOMOCYCLOCITRAL2,6,6-trimethyl-1-cyclohexene-1-acetaldehydβ-HomocyclocitraEthyl ring high citralhomo cyclocitral, beta2 6 6-TRIMETHYL-1-CYCLOHEXENE-1-ACET- &
beta-Apo-8-carotenalEINECS 207-454-0.BETA.-HOMOCYCLOCITRALDTXCID8027088.BETA.-APO-8-CAROTENALHOMOCYCLOCITRAL, .BETA.-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE [FHFI]RefChem:567839

Database identifiers

CAS
472-66-2
PubChem CID
61124
DTXSID
DTXSID0047088
ChEMBL
CHEMBL3184950
ChEBI
CHEBI:171820
UNII
CQ51RNO61H
EC Number
207-454-0
Nikkaji
J196.191H

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
2
Heavy atoms
12

Experimental & physicochemical properties

FragrancesFragrance Ingredient (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.873-0.885 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

Insoluble in water, soluble in fat

Miscible at room temperature (in ethanol)

Boiling Point · 2 items

58.00 to 59.00 °C. @ 760.40 mm Hg

58 °C (0.4 mm Hg)

Physicochemical properties

Melting point
58 · 58-59°
Boiling point
58 · 58-59 °C/0.4 mmHg (lit.)
Density
0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.485(lit.)
FEMA
3474 · 3474 | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
FLAVIS Number
5.112 · 05.112 | 2,6,6-Trimethylcyclohex-1-en-1-acetaldehyde

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1442 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (97.1%)

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use Classification · 4 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: ACTIVE
Applications · 1 item

Uses2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde can be used as a starting material to prepare: (±)-Aeginetolide by oxidation in the presence of meta-chloroperoxybenzoic acid (m-CPBA). (±)-Dihydroactinidiolide (a C11-terpenic lactone) via dehydration of key intermediate aeginetolide. It can also be used as a key intermediate to synthesize drimane-related sesquiterpenes and substituted retinoic acid analogs.

Suppliers74 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [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]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

Additional notes

DefinitionChEBI: 2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde is an aldehyde.

Related reactions

6 records
New reaction record

Compound notes

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