초산 시트로넬릴
초산시트로넬릴 · 시트로넬릴아세테이트 · 시트로넬릴 아세테이트 · Citronellol acetate · 3,7-Dimethyl-6-octenyl acetate · Citronelly acetate · Acetic acid ester leMongrass · Cephereine
식별자 및 물리적 특성
| CAS No. | 150-84-5 |
|---|---|
| 분자식 | C12H22O2 |
| 평균 분자량 | 198.3 g/mol |
| 단동위원소 질량 | 198.16197994 g/mol |
| SMILES | CC(=O)OCCC(C)CCC=C(C)C |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| PubChem CID | 9017 |
| ChEMBL | CHEMBL1453648 |
| ChEBI | CHEBI:70478 |
| EC No. | 205-775-0 |
| DTXSID | DTXSID5051739 |
| 현지명 | 초산 시트로넬릴 |
화학 및 물리적 성질
| XLogP | 3.8 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 190 |
| LogP(분배 계수) | 4.220 |
| 밀도 | 0.883-0.8930.891 g/mL at 25 °C(lit.) |
| 용해도 | soluble in alcohol, most fixed oilsinsoluble in glycerol, propylene glycol, water1 ml in 9 ml 70% alcohol (in ethanol)DMSO : 100 mg/mL (504.29 mMNeed ultrasonic) |
| 끓는 점 | 229.00 °C. @ 760.00 mm Hg229 °C240 °C(lit.) |
| 굴절률 | 1.440-1.450n20/D 1.445(lit.) |
| Physical Description | Liquidcolourless liquid/fruity odour |
| Kovats Retention Index | 133113341332135413361333131413261340133513381351.91353135613551348135713471349135816571662165816661655162316481675166316491654169216731668 |
| 녹는점 | 17.88°C (estimate) |
| 증기압 | 1.97Pa at 20℃ |
| FEMA | 2311 | CITRONELLYL ACETATE |
| 인화점 | 218 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | Liquid |
| 색상 | 무색 액체 |
| 냄새 | 과일향 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 실질적으로 불용성 |
| JECFA Number | 57 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향기 |
| InChI | 1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| SMILES | CC(CCOC(C)=O)CC\C=C(\C)C |
| LogP(분배 계수) | 4.9 at 25℃ |
| NIST | Citronellyl acetate(150-84-5) |
| EPA | Citronellol acetate (150-84-5) |
화학적 성질
Citronellyl Acetate occurs in many essential oils either as one of its optical isomers or as the racemate. The odor of racemic citronellyl acetate differs little from that of the optical isomers. Racemic citronellyl acetate is a liquid with a fresh, fruity rose odor. It is often used as a fragrance, for example, for rose, lavender, and geranium notes as well as for eau de cologne with citrus nuances. Since it is relatively stable to alkali, it can be used in soaps and detergents. Citrus flavors acquire specific character through the addition of citronellyl acetate; it is also used to round off other fruit flavors.
안전 및 규제
| GHS 분류 | WarningH315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H411 (97.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2000 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| 규제 정보 | Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetateRegulation (EC) No 1831/2003 (amended)6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate 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)Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (> 99.9%)Eye Irrit. 2 (14.5%)Aquatic Chronic 2 (97.6%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RH3422500 |
| 독성 | LD50 orl-rat: 6800 mg/kg FCTXAV 11,1011,73 |
| 관세 코드 | 29153900 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 24/25-37-26 |
| 기존화학 물질 | KE-11682 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported in the oil of citronella, Chamaecyparis lawsoniana Parl, orange juice, lemon juice, lemon and grapefruit peel oil, swangi (Citrus hystrix D.C.), ginger, tarragon, myrtle leaf, nutmeg, Cympogon citralis oil and beer.
용도
Citronellyl acetate is used as a reactant, and oxidized by ruthenium tetroxide catalyst in presence of acetonitrile.
제조 및 합성 방법
제조 방법
By esterification of citronellol with acetic acid or acetic anhydride.