Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
다이하이드로시트로넬올
다이하이드로시트로넬올 · TETRAHYDROGERANIOL · 1-Octanol, 3,7-dimethyl- · Dihydrocitronellol · PELARGOL · DIMETHYLOCTANOL · 3,7-Dimethyloctan-1-ol · FEMA 2391
식별자 및 물리적 특성
| CAS No. | 106-21-8 |
|---|---|
| 분자식 | C10H22O |
| 평균 분자량 | 158.28 g/mol |
| 단동위원소 질량 | 158.16706532 g/mol |
| SMILES | CC(C)CCCC(C)CCO |
| InChIKey | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| PubChem CID | 7792 |
| ChEMBL | CHEMBL3181881 |
| ChEBI | CHEBI:195928 |
| EC No. | 203-374-5 |
| DTXSID | DTXSID5044360 |
| 현지명 | 다이하이드로시트로넬올 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 78.9 |
| 지질 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| 향료 | Fragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.826-0.8420.828 g/mL at 20 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | soluble in most fixed oils and propylene glycolinsoluble in glycerol1 ml in 3 ml 70% alcohol (in ethanol)Insoluble in water, soluble in alcohol and oils. |
| 끓는 점 | 213 °C98-99 °C/9 mmHg (lit.) |
| 굴절률 | 1.435-1.445n20/D 1.436(lit.) |
| Physical Description | Liquidcolourless liquid with a sweet, rose-like odour |
| 녹는점 | -1.53°C (estimate) |
| 증기 밀도 | 5.4 (vs air) |
| 증기압 | <0.01 mm Hg ( 20 °C) |
| FEMA | 2391 | 3,7-DIMETHYL-1-OCTANOL |
| 인화점 | 203 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 15.13±0.10(Predicted) |
| 색상 | 무색의 |
| 냄새 | 100.00%에서. 왁스 같은 비눗물 알데히드 가죽 같은 곰팡내 나는 감귤류 녹색 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 64mg/L at 20℃ |
| JECFA Number | 272 |
| BRN | 1719638 |
| 헨리 상수 | 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| 화장품 원료 기능 | 향기향수 |
| InChI | 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3 |
| InChIKey | PRNCMAKCNVRZFX-UHFFFAOYSA-N |
| SMILES | CC(C)CCCC(C)CCO |
| LogP(분배 계수) | 3.9 at 35℃ |
| EPA | 1-Octanol, 3,7-dimethyl- (106-21-8) |
화학적 성질
3,7-Dimethyl-1-octanol has a sweet, rosy odor and bitter tas
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.WarningH315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]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 1818 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1-Octanol, 3,7-dimethyl-Chemical: 1-Octanol, dimethyl-Regulation (EC) No 1831/2003 (amended)1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 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: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Skin Irrit. 2 (96.5%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RH0900000 |
| 운송 번호(UN) | UN 3082 9 / PGIII |
| 관세 코드 | 29051990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 23-26-36 |
| 기존화학 물질 | KE-11635 |
| 위험 등급 | Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2
일반 설명
3,7-Dimethyl-1-octanol is an fragrance ingredient and its toxicologic and dermatologic review as a fragrance ingredient was reported.
제조 및 합성 방법
제조 방법
Usually prepared by hydrogenation of geraniol, citronellol or citronellal.
생산 방법
3,7-Dimethyl-1-octanol is commercially produced by the reduction of geraniol or by the reduction of citronellol, citronellal, or citral. It is used in fragrances and in foods.