기본 정보
- CAS
1125-12-8- 표준 SMILES
CC1C(=O)CC2(C(C)C)CC12- InChIKey
USMNOWBWPHYOEA-UHFFFAOYSA-N- 분자식
- C10H16O
- 평균 분자량
- 152.23 g/mol
- 단동위원소 질량
- 152.12011513
개요
Thujone is a thujane monoterpenoid that is thujane substituted by an oxo group at position 3. It has a role as a plant metabolite. It is a cyclic terpene ketone and a thujane monoterpenoid.
이름 및 식별자
- 우선 이름
- 3-Thujanone
- IUPAC
- 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
- 현지명
- (-)-투존테크.
- 영어명
- (-)-THUJONE TECH.
- 분자식
- C10H16O
- 분자량
- 152.23
이름 및 동의어
3-Thujanone1125-12-8Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-DTXSID208594764-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-oneBicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-4-methyl-1-propan-2-ylbicyclo(3.1.0)hexan-3-oneRefChem:1068853DTXCID90209404Tanacetone1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-oneChrysanthone
이름 더 보기
(-)-투존테크.(-)-thujoneThujone (α- and β- mixture)Thujone-a+b(-)-THUJONE TECH.(-)-THUJONE TECH.(1S,4R)-thujan-3-oneThujone (alpha- and beta- mixture)4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-3-one
4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-oneTHUJAN-3-ONE1-Isopropyl-4-methylbicyclo(3.1.0)hexan-3-oneThujone trans(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one.beta.-Thujone3-Thujone(E)-Thujone
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 207
실험 및 물리화학적 성질
SpringerMaterials PropertiesMolecular structure
Fragrances
Fragrance substance (Thujone) -> IFRA amendment 49
Fragrance Ingredient (Bicyclo[3.1.0]_hexan-_3-_one, 4-_methyl-_1-_(1-_methylethyl)_-) -> IFRA transparency List
Boiling Point200.00 to 201.00 °C. @ 760.00 mm Hg
물리화학적 성질
- 끓는 점
- 84 · 84-86 °C17 mm Hg(lit.)
- 밀도
- 0.925 g/mL · 0.925 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.455(lit.)
- 인화점
- 148 °F · 148 °F
- 물리적 상태
- 투명한 액체
- 색상
- Colorless to Light orange to Yellow
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 삼나무잎
- 냄새 유형
- 중국 사이프러스
- Merck
- 14 · 14,9392
- Henry's Law Constant
- 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Roon et al. (2005)
- LogP
- 2.044 · 2.044 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationChemical: Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2810 6.1/PG 3
- HS 번호
- 2914.29.5000
- risk_code
- 23/24/25-36/37/38-42/43
- hazard_code
- T
- safety_code
- 23-26-36/37/39-45
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
IFRA Fragrance Standards
Thujone
1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one; 3-Thujanone, (1s,4r,5r)-(-)-; α-Thujone; β-Thujone
IFRA_STD_102.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use ClassificationFragrance Ingredients
General Manufacturing InformationBicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-: INACTIVE
Restriction Limits in the Finished Product (%)
0.11 [Products applied to the lips]
0.21 [Products applied to the axillae]
0.032 [Products applied to the face/body using fingertips]
1.4 [Products related to fine fragrances]
0.095 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.032 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
용도3-Thujanone is an essential oil component of Folium Artemisiae Argyi.
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