기본 정보
- CAS
499-44-5- 표준 SMILES
CC(C)c1cccc(O)c(=O)c1- InChIKey
FUWUEFKEXZQKKA-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
개요
Beta-thujaplicin is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antibacterial agent, an antineoplastic agent, an antifungal agent, an antiplasmodial drug and a plant metabolite. It is a monoterpenoid, an enol and a cyclic ketone. It derives from a hydride of a cyclohepta-1,3,5-triene.
이름 및 식별자
- 우선 이름
- Hinokitiol
- IUPAC
- 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
- 현지명
- 히노키티올
- 영어명
- Hinokitiol
- 분자식
- C10H12O2
- 분자량
- 164.2
이름 및 동의어
hinokitiol499-44-5beta-Thujaplicin4-Isopropyltropolone2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-oneU5335D6EBIDTXSID6043911NSC-18804CHEBI:10447
이름 더 보기
히노키티올β-thujaplicin2-HYDROXY-4-ISOPROPYLCYCLOHEPTA-2,4,6-TRIEN-1-ONE2-HYDROXY-4-ISOPROPYL-2,4,6-CYCLOHEPTATRIENEB-THUJAPLICINHinokitiol>
2-hydroxy-4-isopropyl-2,4,6-cycloheptatriene-1-onehydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olateRefChem:567983DTXCID4023911207-880-7Hinokitolbeta-ThujaplicineIsopropyltropolone
데이터베이스 식별자
- CAS
499-44-5- PubChem CID
- 3611
- DTXSID
DTXSID6043911
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 280
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
CosmeticsAntistatic; Hair conditioning
FragrancesFragrance Ingredient (2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-) -> IFRA transparency List
LogP1.82
Solubility1.2 mg/mL at 25 °C
Boiling Point140.00 °C. @ 10.00 mm Hg
Melting Point52 - 52.5 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 50 · 50-52 °C(lit.)
- 끓는 점
- 140 °C10 · 140 °C10 mm Hg(lit.)
- 밀도
- 1.0041 · 1.0041 (rough estimate)
- 굴절률
- 1.519 · 1.5190 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of 2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- as described in this safety assessment. Data show that it is not genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to 2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- is below the TTC (0.03 mg/kg/day, 0.03 mg/kg/day, and 1.4 mg/day, respectively). The skin sensitization endpoint was completed using the Dermal Sensitization Threshold (DST) for reactive materials (64 μg/cm2); exposure is below the DST. Based on data, 2,4,6-cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- is a photoirritant but is not a concern under the current declared use levels. 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)- has not been fully evaluated for photoallergenicity.
Environmental Fate/Exposure Summary
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems.
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Fragrance Ingredients
Cosmetics -> Antistatic; Hair conditioning
General Manufacturing Information2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-: ACTIVE
응용 분야
개요Hinokitiol (β-thujaplicin) is a natural monoterpenoid found in the wood of trees in the family Cupressaceae. It is a tropolone derivative and one of the thujaplicins.Hinokitiol is used in oral and skin care products,and is a food additive used in Japan.
용도Hinokitiol is a natural monoterpenoid found in the wood of trees in the family Cupressaceae. It is a tropolone derivative and one of the thujaplicins. Hinokitiol has inhibitory effects on Chlamydia trachomatis and may be clinically useful as a topical drug.
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