3,7-Dimethyl-1,7-octanediol
FEMA 2586 · 1,7-Octanediol, 3,7-dimethyl- · HYDROXYOL · hydroxy-citronello · Hvdroxycitronellol · Hydroxycitronellol · 3,7-dimethyloctane- · 3,7-dimethyl-7-octanediol
식별자 및 물리적 특성
| CAS No. | 107-74-4 |
|---|---|
| 분자식 | C10H22O2 |
| 평균 분자량 | 174.28 g/mol |
| 단동위원소 질량 | 174.16197994 g/mol |
| SMILES | CC(CCO)CCCC(C)(C)O |
| InChIKey | FPCCDPXRNNVUOM-UHFFFAOYSA-N |
| PubChem CID | 249494 |
| ChEMBL | CHEMBL3187980 |
| ChEBI | CHEBI:179046 |
| EC No. | 203-517-1 |
| DTXSID | DTXSID6044513 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 110 |
| 밀도 | 0.922-0.9300.9180 |
| 용해도 | slightly soluble in watersoluble in alcohol and oils1 ml in 1 ml 60% alcohol (in ethanol) |
| 끓는 점 | 263 °C156 °C (15 mm Hg)252.5°C |
| 굴절률 | 1.455-1.4601.4599 |
| Physical Description | Colorless liquid with a mild floral odor[Fleurchem MSDS]colourless very viscous liquidmild sweet odour |
| 녹는점 | 47.36°C (estimate) |
| 증기압 | 0.01-0.36Pa at 20-50℃ |
| FEMA | 2586 | HYDROXYCITRONELLOL |
| pKa(산도 계수) | 15.14±0.10(Predicted) |
| 물리적 상태 | Liquid:viscous |
| 냄새 | 100.00%에서. 마일드 클린 플로럴 릴리 그린 모란 |
| 향취 유형 | 꽃향기 |
| JECFA Number | 610 |
| 화장품 원료 기능 | 향수 |
| LogP(분배 계수) | 1.59 at 25℃ and pH3.8-4.8 |
| EPA | 1,7-Octanediol, 3,7-dimethyl- (107-74-4) |
화학적 성질
Hydroxycitronellol has an odor reminiscent of rose and grape hyacinth.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 91.1% (1520 of 1669) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1520 of 1669 companies (only 8.9% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1669 reports by companies from 4 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1520 of 1669 reports by companies.There are 2 notifications provided by 149 of 1669 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: 1,7-Octanediol, 3,7-dimethyl-Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/238051,7-Octanediol, 3,7-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 유해성 요약 | A mild skin irritant[RTECS] Fragrance ingredient with positive human patch test results (6% in 218 patients), but insufficient data to classify as established contact allergen in humans[EC: SCCS] Safe when used as a flavoring agent in food[JECFA] An irritant[Fleurchem MSDS] See Citronellol. |
| Hazard Classes and Categories | Not Classified |
| TSCA 등재 상태 | TSCA listed |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 valuein rabbits exceeded 5 g/kg(Levenstein, 1973). |
| 안전 문구(S) | 24/25 |
| 기존화학 물질 | KE-11629 |
용도
개요
Hydroxyeitronellol has an odor reminiscent of rose and grape hyacinth. May be prepared by hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-l-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1.2-epoxy-3,7-dimethyl-octan-7-ol.
출처
Reported found in high bush blueberry, grapes, skim milk powder and white wine.
제조 및 합성 방법
제조 방법
By hydrogenation (under pressure in presence of Raney Ni) of 3,7-dimethyl-7-hydroxy-octan-1-al; also in good yields by catalytic hydrogenation (using Raney Ni) of 1,2-epoxy-3,7-dimethyl-octan-7-ol.