Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3,7-디메틸옥탄알
3,7-디메틸옥탄알 · TETRAHYDROGERANIAL · TETRAHYDROCITRAL · 3,7-dimethyloctanal · Dihydro citronellal · Octanal, 3,7-dimethyl- · [S,(-)]-3,7-Dimethyloctanal
식별자 및 물리적 특성
| CAS No. | 25795-46-4 |
|---|---|
| 분자식 | C10H20O |
| 평균 분자량 | 156.26 g/mol |
| 단동위원소 질량 | 156.15141526 g/mol |
| SMILES | CC(C)CCCC(C)CC=O |
| InChIKey | UCSIFMPORANABL-UHFFFAOYSA-N |
| PubChem CID | 110747 |
| ChEMBL | CHEMBL3188979 |
| EC No. | 227-810-9 |
| DTXSID | DTXSID4044826 |
| 현지명 | 3,7-디메틸옥탄알 |
화학 및 물리적 성질
| XLogP | 3.4 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 97 |
| 밀도 | 1.085-1.0950.8242 (rough estimate) |
| 용해도 | 13 mg/L @ 20 °C (exp)Practially insoluble to insoluble in waterSoluble (in ethanol) |
| 끓는 점 | 197.00 to 198.00 °C. @ 760.00 mm Hg270-272º220.54°C (rough estimate) |
| 굴절률 | 1.451-1.457 (25 °C)1.4610 (estimate) |
| Physical Description | LiquidClear colourless to pale yellow solutionOnion aroma with fruity undertones |
| Kovats Retention Index | 1156 |
| 증기압 | 17.6Pa at 20℃ |
| FEMA | 4348 | 3,7-DIMETHYLOCTANAL |
| 물리적 상태 | 액체 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 시트러스 레몬 그린 알데히드 |
| 향취 유형 | 감귤류 |
| JECFA Number | 2176 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3 |
| InChIKey | UCSIFMPORANABL-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)CC=O |
| LogP(분배 계수) | 4.5 at 35℃ and pH7 |
| EPA | Octanal, 3,7-dimethyl- (5988-91-0) |
화학적 성질
Colorless to pale yellow clear liquid; lemon, green, aldehydic aroma.
안전 및 규제
| GHS 분류 | Not ClassifiedReported as not meeting GHS hazard criteria by 1521 of 1695 companiesAggregated GHS information provided per 1695 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1521 of 1695 reports by companies.There are 2 notifications provided by 174 of 1695 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: Octanal, 3,7-dimethyl-Octanal, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 3,7-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: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21693Octanal, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| 수질 위해 등급(WGK) | WGK 3 |
| TSCA 등재 상태 | TSCA listed |
| 기존화학 물질 | KE-11624 |
| 저장 분류 | 11 - Combustible Solids |