기본 정보
- CAS
663958-46-1- 표준 SMILES
COC(=O)c1ccccc1N=CCC(C)CCCC(C)(C)O- InChIKey
BFBPISPWJZMWJN-UHFFFAOYSA-N- 분자식
- C18H27NO3
- 평균 분자량
- 305.4 g/mol
- 단동위원소 질량
- 305.19909372
개요
Aurantiol has been reported in Citrus reticulata and Citrus deliciosa with data available.
이름 및 식별자
- 우선 이름
- Aurantiol
- IUPAC
- methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate
- 현지명
- 아우란티올
- 영어명
- AURANTIOL
- 분자식
- C18H27NO3
- 분자량
- 305.41
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
663958-46-1、89-43-0- PubChem CID
- 98118
- DTXSID
DTXSID0044579- UNII
- 495739WRQE
- EC Number
- 201-908-1
- Nikkaji
- J60.365A
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 58.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 365
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 445.7 · 445.7±45.0 °C(Predicted)
- 밀도
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- 인화점
- 97 ℃ · 97℃
- 용해도
- Almost insoluble in water, soluble in alcohol and oils, poorly soluble in Propylene glycol.
- 물리적 상태
- Intensely yellow, viscous to very viscous liquid
- 산도 계수 (pKa)
- 15.31 · 15.31±0.29(Predicted)
- 냄새
- 50 % · 디프로필렌 글리콜 중 50.00%. 꽃무늬 백합 오렌지 꽃 달콤한
- 냄새 유형
- 꽃향기
- 화장품 원료 기능
- 향수
- LogP
- 5.417 · 5.417 (est)
- EPA
- 2 · Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester (89-43-0)
화학적 성질
Viscous, colorless, or faintly yellow liquid; sweet lily-type odor.Soluble in alcohol (50%), fixed oils; slightly soluble in water, glycerol, and mineral oil. Combustible.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 19.3% (310 of 1606) of reports.
Warning
H317 (80.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1606 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-,methyl ester
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- tsca
- TSCA listed
- 독성
- The acute oral LD50 value in rats was reported as > 5 g/kg (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 2 g/kg (Moreno, 1973).
- 기존화학 물질
- KE-20457
화학 및 산업
용도 및 제조
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: ACTIVE
응용 분야
출처Has apparently not been reported to occur in nature.
용도Perfumery (fixative, muguet odor), flavoring, soap and cosmetic fragrances.
제조 방법
By hydration of citronellal (Bedoukian, 1967).
상·하류 제품 정보
상류 원료
공급사43 곳
관련 반응
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