기본 정보
- CAS
15932-80-6- 표준 SMILES
CC(C)=C1CCC(C)CC1=O- InChIKey
NZGWDASTMWDZIW-UHFFFAOYSA-N- 분자식
- C10H16O
- 평균 분자량
- 152.23 g/mol
- 단동위원소 질량
- 152.12011513
개요
P-menth-4(8)-en-3-one is a p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a p-menthane monoterpenoid and an enone.
이름 및 식별자
- 우선 이름
- p-Menth-4(8)-en-3-one
- IUPAC
- 5-methyl-2-propan-2-ylidenecyclohexan-1-one
- 현지명
- 2-이소프로필리덴-5-메틸시클로헥사논
- 영어명
- 2-isopropylidene-5-methylcyclohexanone
- 분자식
- C10H16O
- 분자량
- 152.23
이름 및 동의어
p-Menth-4(8)-en-3-one(+-)-Pulegone2-Isopropylidene-5-methylcyclohexanone4(8)-p-Menthen-3-one5-Methyl-2-(1-methylethylidene)cyclohexanoneCyclohexanone, 5-methyl-2-(1-methylethylidene)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one5-Methyl-2-isopropylidenecyclohexanone(RS)-PULEGONEDES3HN9CU5EINECS 240-070-1CHEBI:26381
이름 더 보기
2-이소프로필리덴-5-메틸시클로헥사논DL-pulegonePARA-MENTH-4(8)-EN-3-ONECyclohexanone,5-methyl-2-(D-PARA-MENTH-4(8)-EN-3-ONEVerapamil Hydrochloride-d61-METHYL-4-ISOPROPYLIDENE-2-CYCLOHEXANONE5-Methyl-2-(propan-2-ylidene)-cyclohexanone
RefChem:858104PULEGONE, (+-)-240-070-115932-80-65-methyl-2-propan-2-ylidenecyclohexan-1-oned-p-Menth-4(8)-en-3-one1-Isopropylidene-4-methyl-2-cyclohexanone1-Methyl-4-isopropylidene-3-cyclohexanone
데이터베이스 식별자
- CAS
15932-80-6、89-82-7- PubChem CID
- 6988
- DTXSID
DTXSID3051757- ChEMBL
CHEMBL1898498- ChEBI
CHEBI:26381- UNII
- DES3HN9CU5
- EC Number
- 201-943-2、240-070-1
- Nikkaji
- J112.664D
물성
구조 계산 물성
- XLogP
- 2.8
- 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
- 197
실험 및 물리화학적 성질
FragrancesFragrance Ingredient ((+/-)-Pulegone) -> IFRA transparency List
LogP3.08
Density0.927-0.939
Solubility
insoluble in water; soluble in oils; miscible to soluble in alcohol
miscible (in ethanol)
Boiling Point224 °C
Refractive Index1.483-1.491
Physical DescriptionColourless to yellow liquid, herbaceous-minty, resinous odour
물리화학적 성질
- 끓는 점
- 234.73 °C · 234.73°C (rough estimate)
- 밀도
- 0.9367 · 0.9367
- 굴절률
- 1.4869 · 1.4869 (estimate)
- LogP
- 1.439 · 1.439 (est)
- EPA
- 5 · Cyclohexanone, 5-methyl-2-(1-methylethylidene)- (15932-80-6)
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 1619 reports by companies from 2 notifications to the ECHA C&L Inventory.
Warning
H302 (96.1%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory InformationChemical: Cyclohexanone, 5-methyl-2-(1-methylethylidene)-
Other Safety InformationIMAP assessments - Pulegone and related substances: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (96.1%)
Acute toxicity (ingestion) - category 3
안전 데이터
- tsca
- TSCA listed
- 독성
- mouse,LD50,intraperitoneal,150mg/kg (150mg/kg),National Technical Information Service. Vol. AD691-490,
- HS 번호
- 2914290090
화학 및 산업
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationCyclohexanone, 5-methyl-2-(1-methylethylidene)-: ACTIVE
응용 분야
용도(RS)-Pulegone is an intermediate in the synthesis of Δ6a,10a-Tetrahydrocannabinol (T298635), a synthetic cannabinoid with psychoactive properties.
공급사7 곳
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
泰州申合泰尔生物医药有限公司0523-86819336; 13357797105 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
安徽芸赫菲香料有限公司15755158983 15755158983
추가 설명
정의ChEBI: A p-menthane monoterpenoid that is cyclohexan-1-one substituted by a methyl group at position 5 and a propan-2-ylidene group at position 2.
관련 반응
3건
화합물 노트
불러오는 중…