2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드

2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드 · 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- · β-Homocyclocitral · FEMA 3474 · B-HOMOCYCLOCITRAL · beta-Homocyclocitral · 2,6,6-trimethyl-1-cyclohexene-1-acetaldehyd · β-Homocyclocitra

https://huagongshe.com/ko/chemical/61124

식별자 및 물리적 특성

CAS No.	472-66-2
분자식	C11H18O
평균 분자량	166.26 g/mol
단동위원소 질량	166.1357652 g/mol
SMILES	CC1=C(CC=O)C(C)(C)CCC1
InChIKey	VHTFHZGAMYUZEP-UHFFFAOYSA-N
PubChem CID	61124
ChEMBL	CHEMBL3184950
ChEBI	CHEBI:171820
EC No.	207-454-0
DTXSID	DTXSID0047088
현지명	2,6,6-트리메틸-1-사이클로헥센-1-아세탈데히드

화학 및 물리적 성질

XLogP	2.2
극성 표면적	17.1
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	211
향료	Fragrance Ingredient (2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde) -> IFRA transparency List
식품 첨가물	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
밀도	0.873-0.885 (20 °C)0.941 g/mL at 25 °C (lit.)
향미제	EU Flavoring substances
용해도	Insoluble in water, soluble in fatMiscible at room temperature (in ethanol)
끓는 점	58.00 to 59.00 °C. @ 760.40 mm Hg58 °C (0.4 mm Hg)58-59 °C/0.4 mmHg (lit.)
굴절률	1.480-1.487n20/D 1.485(lit.)
Physical Description	A clear, colourless to pale yellow liquidherbaceous aroma.
녹는점	58-59°
FEMA	3474 \| 2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-ACETALDEHYDE
인화점	191 °F
저장 조건	2-8°C
물리적 상태	liquid
냄새	디프로필렌 글리콜 중 10.00%. 녹나무 냉각 우디 약용 오일리 베리 오리스 비누
향취 유형	녹나무 같은
생물학적 소스	synthetic
JECFA Number	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(분배 계수)	3.94
EPA	1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl- (472-66-2)

안전 및 규제

GHS 분류	WarningH302 (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.
규제 정보	Chemical: 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
기타 안전 정보	IMAP assessments - 1-Cyclohexene-1-acetaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and Categories	Acute Tox. 4 (97.1%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	26-36
위험 등급	Eye Irrit. 2Skin Irrit. 2STOT SE 3
저장 분류	10 - Combustible liquids

용도

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.