beta-HOMOCYCLOCITRAL (HCID 61124)

概要

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

名称と識別子

優先名称: beta-HOMOCYCLOCITRAL
IUPAC: 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
現地名: 2-(2,6,6-トリメチル-1-シクロヘキセニル)アセトアルデヒド
英語名: 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE
分子式: C11H18O
分子量: 166.26

名称と別名

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

名称をさらに表示

2,6,6-トリメチル-1-シクロヘキセン-1-アセトアルデヒドβ-ホモシクロシトラール2-(2,6,6-トリメチル-1-シクロヘキセニル)アセトアルデヒド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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 211

実験および物理化学的性質

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 件

Insoluble in water, soluble in fat

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

58.00 to 59.00 °C. @ 760.40 mm Hg

58 °C (0.4 mm Hg)

物理化学的性質

融点: 58 · 58-59°
沸点: 58 · 58-59 °C/0.4 mmHg (lit.)
比重(密度): 0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.485(lit.)
FEMA: 3474 · 3474 | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
闪点: 191 °F · 191 °F
貯蔵温度: 2 · 2-8°C
外見: liquid
臭い (Odor): 10 %。樟脳のような清涼感のあるウッディ薬用オイリーベリーオリスソーピー · ジプロピレングリコール中10.00%。樟脳のような清涼感のあるウッディ薬用オイリーベリーオリスソーピー
においのタイプ: 樟脳のような
由来生物: synthetic
JECFA Number: 978 · 978
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
InChIKey: VHTFHZGAMYUZEP-UHFFFAOYSA-N
SMILES: [H]C(=O)CC1=C(C)CCCC1(C)C
LogP: 3.94 · 3.94
EPAの化学物質情報: 1 · 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- (472-66-2)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 4 件

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

応用分野 · 1 件

使用2,6,6-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.