2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드

beta-HOMOCYCLOCITRAL

HCID 61124CAS 472-66-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC1=C(CC=O)C(C)(C)CCC1
InChIKey: VHTFHZGAMYUZEP-UHFFFAOYSA-N
분자식: C11H18O
평균 분자량: 166.26 g/mol
단동위원소 질량: 166.1357652

개요

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

이름 및 식별자

우선 이름: beta-HOMOCYCLOCITRAL
IUPAC: 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde
현지명: 2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드
영어명: 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE
분자식: C11H18O
분자량: 166.26

이름 및 동의어

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

이름 더 보기

2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드β-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 211

실험 및 물리화학적 성질

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 · 2건

Insoluble in water, soluble in fat

Miscible at room temperature (in ethanol)

Boiling Point · 2건

58.00 to 59.00 °C. @ 760.40 mm Hg

58 °C (0.4 mm Hg)

물리화학적 성질

녹는점: 58 · 58-59°
끓는 점: 58 · 58-59 °C/0.4 mmHg (lit.)
밀도: 0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.485(lit.)
FEMA: 3474 · 3474 | 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
인화점: 191 °F · 191 °F
저장 조건: 2 · 2-8°C
물리적 상태: liquid
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 녹나무 냉각 우디 약용 오일리 베리 오리스 비누
냄새 유형: 녹나무 같은
생물학적 소스: synthetic
JECFA Number: 978 · 978
주요 응용: 향료 및 향
화장품 원료 기능: 향수
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: 1 · 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- (472-66-2)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

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
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

Use Classification · 4건

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

응용 분야 · 1건

용도2,6,6-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.