기본 정보
- CAS
1196-01-6- 표준 SMILES
CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C- InChIKey
DCSCXTJOXBUFGB-JGVFFNPUSA-N- 분자식
- C10H14O
- 평균 분자량
- 150.22 g/mol
- 단동위원소 질량
- 150.10446507
이름 및 식별자
- 우선 이름
- Levoverbenone
- IUPAC
- (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
- 영어명
- (-)-Verbenone
- 분자식
- C10H14O
- 분자량
- 150.22
이름 및 동의어
(-)-Verbenone1196-01-6Levoverbenone(1S)-(-)-Verbenonel-VerbenonePin-2-en-4-one(S)-verbenoneLaevo-verbenoneBicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-Verbenone, (-)-Verbenone, (1s)-DTXSID9035620
이름 더 보기
VERBENONEBicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-1-VERBENONEVerbenone,(l)[S]-VERBENONE(S)-Verbanone
NSC-6831(1S)-(-)-cis-VerbenoneL(-)-VerbenoneUNII-2XP0J7754U(S)-(-)-Verbenone2XP0J7754UEINECS 214-807-2AI3-23128
데이터베이스 식별자
- CAS
1196-01-6、80-57-9- PubChem CID
- 92874
- DTXSID
DTXSID9035620- ChEMBL
CHEMBL2426701- ChEBI
CHEBI:78316- UNII
- 2XP0J7754U
- EC Number
- 201-292-4、214-807-2
- Nikkaji
- J37.659K
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 248
실험 및 물리화학적 성질
Density0.975-0.981
Solubility
Practically insoluble to insoluble in water; soluble in non-polar solvents
Soluble (in ethanol)
Boiling Point89-90 °C (12 mm Hg)
Refractive Index1.490-1.500
Physical DescriptionColourless liquid; Minty spicy aroma
물리화학적 성질
- 끓는 점
- 227 · 227-228 °C (lit.)
- 밀도
- 0.975 g/mL · 0.975 g/mL at 20 °C (lit.)
- 굴절률
- 20 · n20/D 1.496(lit.)
- FEMA
- 4216 · 4216 | VERBENONE
- 인화점
- 185 °F · 185 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름 (약간 용해됨), DMSO (약간 용해됨), 에탄올 (약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 맑은 노란색에서 노란색까지
- Specific Gravity
- 0.97 · 0.97
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 69.8% (90 of 129) of all reports.
Warning
H302 (30.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (29.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 129 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 90 of 129 reports by companies.；There are 2 notifications provided by 39 of 129 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and Categories
Acute Tox. 4 (13.5%)；Skin Irrit. 2 (12.5%)；Skin Sens. 1 (12.5%)；Eye Irrit. 2 (12.5%)；Acute Tox. 4 (12.5%)
Acute Tox. 4 (30.2%)；Skin Sens. 1 (29.5%)
규제 정보
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
화학 및 산업
약리 정보
ATC Code
R - Respiratory system；R05 - Cough and cold preparations；R05C - Expectorants, excl. combinations with cough suppressants；R05CA - Expectorants；R05CA11 - Levoverbenone
QR - Respiratory system；QR05 - Cough and cold preparations；QR05C - Expectorants, excl. combinations with cough suppressants；QR05CA - Expectorants；QR05CA11 - Levoverbenone
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S,5S)-: ACTIVE
응용 분야
용도(-)-Verbenone is used to study antioxidant activity of essential oil components in lipid model systems.
일반 설명(1S)-(-)-Verbenone is one of the main components of the essential oil of Suregada zanzibariensis leaves. It can be prepared by the biotransformation of (-)-α-pinene. (1S)-(-)-Verbenone acts as an antiaggregation pheromone towards the aggregation pheromone released by western pine beetle (WPB).
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