2,6,6-트리메틸시클로헥센카르브알데히드

beta-Cyclocitral

HCID 9895CAS 432-25-7
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC1=C(C=O)C(C)(C)CCC1
InChIKey
MOQGCGNUWBPGTQ-UHFFFAOYSA-N
분자식
C10H16O
평균 분자량
152.23 g/mol
단동위원소 질량
152.12011513

개요

Beta-cyclocitral is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.

이름 및 식별자

우선 이름
beta-Cyclocitral
IUPAC
2,6,6-trimethylcyclohexene-1-carbaldehyde
영어명
beta-Cyclocitral
분자식
C10H16O
분자량
152.23

이름 및 동의어

beta-Cyclocitral432-25-72,6,6-trimethylcyclohex-1-ene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDEDTXSID704714277Y0U2X29GDTXCID5027142CHEBI:53177RefChem:567277FEMA NO. 3639, BETA-207-081-3
이름 더 보기
β-cyclocitralβ-cyclocitralGradeFEMA 36392,2-Dimethyl-6-methylenecyclohexane-1-carbaldehyde
b-cyclocitral2,6,6-Trimethylcyclohexene-1-carbaldehyde.beta.-Cyclocitral1-Formyl-2,6,6-trimethyl-1-cyclohexeness-Cyclocitralbeta-cyclocitrol2,6,6-trimethylcyclohex-1-enecarbaldehydeMFCD00079078

데이터베이스 식별자

CAS
432-25-7、52844-21-0
PubChem CID
9895
DTXSID
DTXSID7047142
ChEBI
CHEBI:53177
UNII
77Y0U2X29G
EC Number
207-081-3
Nikkaji
J127.248I

물성

구조 계산 물성

XLogP
2.4
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
1
무거운 원자 수
11

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (2,6,6-Trimethyl-1&2-cyclohexen-1-carboxaldehyde) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point62.00 to 63.00 °C. @ 3.00 mm Hg

물리화학적 성질

녹는점
62 · 62-63 C
끓는 점
62 · 62-63 °C3 mm Hg(lit.)
밀도
0.943 g/mL · 0.943 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.497(lit.)
FEMA
3639 · 3639 | 2,6,6-TRIMETHYL-1&2-CYCLOHEXEN-1-CARBOXALDEHYDE
인화점
230 °F · >230 °F

화학적 성질

Colourless Oil

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 53.3% (64 of 120) of all reports.

Warning

H302 (40.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 120 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

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

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

1-Cyclohexene-1-carboxaldehyde, 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-carboxaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (40.8%)

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
1760
HS 번호
29122990
risk_code
20/21/22-36/37/38
hazard_code
Xn,Xi

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use ClassificationFragrance Ingredients
General Manufacturing Information1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-: ACTIVE

응용 분야

출처Reported found in tea, apricot, melon, tomato, tomato paste, ginger, rum, Japanese plum, plumcot, mango, apple brandy, calamus, buckwheat, Bourbon vanilla, cape gooseberry and maté.

용도beta-Cyclocitral is used as flavoring agent, nutrient, stabilizers, surfactants and emulsifiers.

제조 방법

생산 방법BETA-CYCLOCITRAL can be produced by condensation of Citral with Aniline, followed by hydrolysis and separation of the alpha and beta isomers by fractionated distillation.

상·하류 제품 정보

공급사50 곳

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

추가 설명

정의ChEBI: A monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria.

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22건
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