Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Hydroxycitronellal dimethyl acetal
FEMA 2585 · SKL1163 · Nsc76412 · hydroxycitronellaldma · laurinedimethylacetal · Hydroxycitronellal dma · Laurine dimethyl acetal · HYDRCITRONELLAL DIMETHYL ACETAL
식별자 및 물리적 특성
| CAS No. | 141-92-4 |
|---|---|
| 분자식 | C12H26O3 |
| 평균 분자량 | 218.33 g/mol |
| 단동위원소 질량 | 218.18819469 g/mol |
| SMILES | COC(CC(C)CCCC(C)(C)O)OC |
| InChIKey | QCJVKUULZGKQDG-UHFFFAOYSA-N |
| PubChem CID | 8863 |
| ChEMBL | CHEMBL3184842 |
| ChEBI | CHEBI:172458 |
| EC No. | 205-510-9 |
| DTXSID | DTXSID4047547 |
화학 및 물리적 성질
| XLogP | 2.4 |
|---|---|
| 극성 표면적 | 38.7 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 8 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 153 |
| 향료 | Fragrance Ingredient (Hydroxycitronellal dimethyl acetal) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.925-0.9300.928 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in water and glycerolslightly soluble in alcoholsoluble in oils1 ml in 2 ml 50% alcohol (in ethanol)Almost insoluble in water, insoluble in Glycerin, poorly soluble in Propylene glycol, soluble in akohol and oils. |
| 끓는 점 | 252.00 °C. @ 760.00 mm Hg252 °C252 °C(lit.) |
| 굴절률 | 1.441-1.444n20/D 1.442(lit.) |
| Physical Description | colourless, slightly oily liquid with delicate green floral taste and floral odour |
| FEMA | 2585 | HYDROXYCITRONELLAL DIMETHYL ACETAL |
| 인화점 | >230 °F |
| pKa(산도 계수) | 15.32±0.29(Predicted) |
| 물리적 상태 | slightly oily liquid |
| 색상 | Colorless |
| 비중 | 0.93 |
| 냄새 | 100.00%에서. 릴리 로즈 아세테이트 왁시 그린 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| JECFA Number | 612 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C12H26O3/c1-10(9-11(14-4)15-5)7-6-8-12(2,3)13/h10-11,13H,6-9H2,1-5H3 |
| InChIKey | QCJVKUULZGKQDG-UHFFFAOYSA-N |
| SMILES | COC(CC(C)CCCC(C)(C)O)OC |
| LogP(분배 계수) | 1.78 |
| NIST | 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-(141-92-4) |
| EPA | 2-Octanol, 8,8-dimethoxy-2,6-dimethyl- (141-92-4) |
화학적 성질
Colorless liquid; light floral odor.Soluble in most fixed oils, mineral oil, and propylene glycol; insoluble in glycerol. Combustible.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 97.5% (1549 of 1589) of all reports.Not ClassifiedAggregated GHS information provided per 1589 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 2-Octanol, 8,8-dimethoxy-2,6-dimethyl-2-Octanol, 8,8-dimethoxy-2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| 독성 요약 | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. Data from read-across analog hydroxycitronellal diethyl acetal (CAS # 7779-94-4) show that hydroxycitronellal dimethyl acetal is not expected to be genotoxic. The repeated dose, reproductive, and local respiratory toxicity endpoints were evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure is below the TTC (0.03 mg/kg/day, 0.03 mg/kg/day, and 1.4 mg/day, respectively). Data show that there are no safety concerns for skin sensitization under the current declared levels of use. It is not expected to be photoirritating/photoallergenic based on an evaluation of the ultraviolet/visible (UV/Vis) spectra. |
| Environmental Fate/Exposure Summary | The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of hydroxycitronellal dimethyl acetal as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards, and its risk quotients (RQs), based on its current volume of use (VoU) in Europe and North America (i.e., Predicted Environmental Concentration/Predicted No Effect Concentration [PEC/PNEC]), are less than 1. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | RG7900000 |
| 독성 | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973). |
용도
개요
Hydroxycitronellal dimethyl acetal has a light, green, flowery odor similar to hydroxycitronellal. This substance is usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.
출처
Reported found in kumquat peel oil
용도
Flavoring agent in foods, perfumery.
제조 및 합성 방법
제조 방법
Usually prepared from hydroxycitronellal and methyl alcohol in the presence of a catalyst.