기본 정보
- CAS
37172-53-5- 표준 SMILES
CCCCCCC1C(=O)CCC1C(=O)OC- InChIKey
IPWBXORAIBJDDQ-UHFFFAOYSA-N- 분자식
- C13H22O3
- 평균 분자량
- 226.31 g/mol
- 단동위원소 질량
- 226.15689456
이름 및 식별자
- 우선 이름
- Methyl hexyl cyclopentanone carboxylate
- IUPAC
- methyl 2-hexyl-3-oxocyclopentane-1-carboxylate
- 현지명
- 2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLICACID,메틸에스테르
- 영어명
- Methyl 2-Hexyl-3-oxocyclopentanecarboxylate
- 분자식
- C13H22O3
- 분자량
- 226.31
이름 및 동의어
37172-53-5Methyl 2-hexyl-3-oxocyclopentanecarboxylate2JE1P6GLJFCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl esterPFW DIHYDRO ISOJASMONATEDTXSID5052048METHYL HEXYL CYCLOPENTANONE CARBOXYLATERefChem:817775DTXCID0030615METHYL HEXYL CYCLOPENTANONE CARBOXYLATE [INCI]253-379-1Dihydrojasmonate
이름 더 보기
2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLICACID,메틸에스테르DIHYDROISOJASMONATEXOVERT HIGH IMPACTRUBARBUS HIGH IMPACTTROPALONE HIGH IMPACTDIHYDRO ISOJASMONATE(TM)Methyldihydroisojasmonatedihydroisojasmonate methyl esterMethyl (2-amyl-3-oxocyclopentyl)acetate
methyl 2-hexyl-3-oxocyclopentane-1-carboxylate2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTERDihydro isojasmonateUNII-2JE1P6GLJFEINECS 253-379-12-n-Hexy-3-methoxycarbonylcyclopentanoneSCHEMBL1142972-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester
데이터베이스 식별자
- CAS
37172-53-5- PubChem CID
- 162249
- DTXSID
DTXSID5052048- UNII
- 2JE1P6GLJF
- EC Number
- 253-379-1
- Nikkaji
- J260.753K
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 43.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 248
물리화학적 성질
- 끓는 점
- 308.6 · 308.6±35.0 °C(Predicted)
- 밀도
- 0.999 · 0.999±0.06 g/cm3(Predicted)
- 증기압
- 0.042 Pa · 0.042Pa at 20℃
- 냄새
- 100 %에서 · 100.00%에서. 녹색 재스민 꽃의 신선한 기름진 허브
- 냄새 유형
- 꽃향기
- 수용성
- 186 mg/L · 186mg/L at 20.1℃
- 화장품 원료 기능
- 향수향기토닉
- LogP
- 3.2 at · 3.2 at 22℃
- EPA
- 2 · Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester (37172-53-5)
화학적 성질
Methyl 2-Hexyl-3-oxocyclopentanecarboxylate is a colorless liquid with a longlasting, floral, jasmine-like odor that has only little of the fatty aspect characteristic of many jasmine fragrances. The product has not been found in nature. The title compound can be prepared by condensing an alkyl -bromocaprylate with a trialkyl propane-1,1,3-tricarboxylate to give a substituted cyclopentanone. Hydrolysis, decarboxylation, and esterification of the resulting monocarboxylic acid with methanol yield the desired ester. Trialkyl propane-1,1,3- tricarboxylates can be prepared by Michael addition of dialkyl malonates to alkyl acrylates. The compound is used in perfumery in floral compositions.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 92.3% (1525 of 1652) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 1525 of 1652 companies (only 7.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1652 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1525 of 1652 reports by companies.；There are 3 notifications provided by 127 of 1652 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 Information
Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester
Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
규제 정보
Regulatory Information
Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester
Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081
Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
Household ProductsInformation on 105 consumer products that contain Methyldihydrojasmonate in the following categories is provided:；• Commercial / Institutional；• Inside the Home；• Landscaping/Yard；• Personal Care；• Pesticides
Use Classification
Fragrance Ingredients
Cosmetics -> Tonic
General Manufacturing InformationCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: ACTIVE
공급사8 곳
北京华美互利生物化工010-56205725 · [email protected]
北京大田丰拓化学技术有限公司13651141086 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
广州市禄涞医药科技有限公司13660253774 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418671 +86-189 4982 3763 · [email protected]
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