Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,6-디메틸-2-헵탄올
2,6-디메틸-2-헵탄올 · DIMETOL · 2,6-Dimethylheptan-2-ol · 2-Heptanol, 2,6-dimethyl- · freesiol · LOLITOL · 2,6-Dimetol · freesia heptanol
식별자 및 물리적 특성
| CAS No. | 13254-34-7 |
|---|---|
| 분자식 | C9H20O |
| 평균 분자량 | 144.25 g/mol |
| 단동위원소 질량 | 144.15141526 g/mol |
| SMILES | CC(C)CCCC(C)(C)O |
| InChIKey | HGDVHRITTGWMJK-UHFFFAOYSA-N |
| PubChem CID | 83268 |
| ChEMBL | CHEMBL3187118 |
| EC No. | 236-244-1 |
| DTXSID | DTXSID6041424 |
| 현지명 | 2,6-디메틸-2-헵탄올 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 84 |
| Physical Description | LiquidCBI |
| Kovats Retention Index | 1023 |
| 녹는점 | -10 °C |
| 끓는 점 | 180 °C |
| 밀도 | 0.81 |
| 증기압 | 18.5Pa at 20℃ |
| 굴절률 | 1.425-1.427 |
| 인화점 | 63 °C |
| 저장 조건 | Storage temp. 2-8°C |
| 물리적 상태 | solid |
| pKa(산도 계수) | 15.34±0.29(Predicted) |
| 냄새 | 100.00%에서. 신선한 디히드로리나룰 꽃무늬 우디 감귤류 허브 |
| 향취 유형 | 약초 |
| 용해도 | 약간 용해됨 |
| 헨리 상수 | 5.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C9H20O/c1-8(2)6-5-7-9(3,4)10/h8,10H,5-7H2,1-4H3 |
| InChIKey | HGDVHRITTGWMJK-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)(C)O |
| LogP(분배 계수) | 3 |
| NIST | 2-Heptanol, 2,6-dimethyl-(13254-34-7) |
| EPA | 2-Heptanol, 2,6-dimethyl- (13254-34-7) |
화학적 성질
2,6-Dimethyl-2-heptanol has not yet been found in nature, is a colorless liquid with a delicate, floral odor reminiscent of freesias. It is synthesized from 6-methyl-5-hepten-2-one and methylmagnesium chloride by a Grignard reaction, followed by hydrogenation, and is used in floral perfume compositions.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.2% (4 of 1853) of reports.WarningH315 (99.8%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (99.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1853 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 4 of 1853 reports by companies.There are 5 notifications provided by 1849 of 1853 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. |
|---|---|
| 규제 정보 | Chemical: 2-Heptanol, 2,6-dimethyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Heptanol, 2,6-dimethyl- 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: 25-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/194032,6-Dimethylheptan-2-ol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (99.8%)Eye Irrit. 2 (99.8%) |
| 수질 위해 등급(WGK) | WGK 1 |
| TSCA 등재 상태 | TSCA listed |
| 위험 문구(R) | 41 |
| 안전 문구(S) | 24/25-39-26 |
| 기존화학 물질 | KE-11431 |
용도
용도
2,6-Dimethyl-2-heptanol is used in preparation and analytical study of perfumes . It is also used in preparation of 3''-ketoglycoside compounds with insect repellent effect.
제조 및 합성 방법
생산 방법
2,6- Dimethyl-2-heptanol is prepared from the reaction of methyl heptenone and methyl magnesium halide, followed by hydrogenation.