베타-메틸 나프틸 케톤
베타-메틸나프틸케톤 · 2-아세토나프톤 · ORANGE II · 2-ACETYLNAPHTHALENE · METHYL NAPHTHYL KETONE · Methyl β-naphthyl ketone · ORANGE 2 · Acetonaphthone
식별자 및 물리적 특성
| CAS No. | 1333-52-4 |
|---|---|
| 분자식 | C12H10O |
| 평균 분자량 | 170.21 g/mol |
| 단동위원소 질량 | 170.07316494 g/mol |
| SMILES | CC(=O)c1ccc2ccccc2c1 |
| InChIKey | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| PubChem CID | 7122 |
| ChEMBL | CHEMBL3183700 |
| ChEBI | CHEBI:52364 |
| EC No. | 202-216-2 |
| DTXSID | DTXSID2041389 |
| 현지명 | 베타-메틸 나프틸 케톤 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 197 |
| 물질 분류 | Other Classes -> Naphthalenes |
| Polymers | Polycyclic aromatic compound |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (1-(Naphthyl)ethan-1-one) -> IFRA transparency ListFragrance Ingredient (Methyl beta-naphthyl ketone) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.272 mg/mL at 25 °Cinsoluble in watersoluble in organic solvents, oilssoluble (in ethanol)0.272g/L |
| 끓는 점 | 300.00 to 301.00 °C. @ 760.00 mm Hg300 °C300-301 °C (lit.) |
| 녹는점 | 56 °C52-56 °C (lit.) |
| Physical Description | LiquidCBIWhite powder[Alfa Aesar MSDS]Solidwhite or nearly white crystalline solid with a floral, orange blossom, neroli odour |
| 밀도 | 1.12 g/mL at 25 °C(lit.) |
| 증기압 | 0.12Pa at 25℃ |
| FEMA | 2723 | METHYL BETA-NAPHTHYL KETONE |
| 굴절률 | n20/D 1.628(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 미세한 결정성 분말 및 덩어리 |
| pKa(산도 계수) | 0[at 20 ℃] |
| 색상 | 하얀색 |
| 냄새 | 오렌지 꽃 냄새 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| JECFA Number | 811 |
| BRN | 774965 |
| 화장품 원료 기능 | 향수향기 |
| InChI | 1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 |
| InChIKey | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc2ccccc2c1 |
| LogP(분배 계수) | 2.678 at 25℃ |
| NIST | 2-Naphthyl methyl ketone(93-08-3) |
| EPA | 2'-Acetonaphthone (93-08-3) |
화학적 성질
2-Acetonaphthone smells similar to orange blossomand is a colorless crystalline solid (mp 56 °C). It is usually prepared by Friedel–Crafts acetylation of naphthalene (with acetyl chloride, acetic anhydride, etc.) in the presence of aluminumchloride. In polar solvents (e.g., nitrobenzene), the percentage of the simultaneously formed -isomer is lower. Methyl 2-naphthyl ketone is used in eau de cologne, soap perfumes, and detergents. It is a good fixative.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 67.4% (1321 of 1959) of all reports.WarningH302 (11.3%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1959 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Ethanone, 1-(2-naphthalenyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(2-naphthalenyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 1-(2-naphthalenyl)- 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: 16-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/112822-Acetylnaphthalene: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Naphthalene. |
| Hazard Classes and Categories | Acute Tox. 4 (11.3%)Acute Tox. 4 (100%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DB7084000 |
| 운송 번호(UN) | UN3077 |
| 독성 | skn-hmn 100% FCTXAV 13,867,75 |
| 관세 코드 | 29143900 |
| 위험 문구(R) | 36/37/38-51/53-22-20/21/22 |
용도
용도
2-Acetonaphthone is a flavoring agent that is a crystalline solid (white or nearly white) with orange blossom-like odor. It is soluble in most fixed oils, slightly soluble in mineral oil and propylene glycol, and insoluble in glycerin. It is obtained by chemical synthesis.
일반 설명
2-Acetonaphthone undergoes efficient photoreduction in the presence of tri-n-butylstannane as hydrogen donor. It is solubilized in air-saturated sodium dodecyl sulphate micelles in D2O or H2O by pulsed nitrogen laser photolysis for triplet sensitized production of singlet oxygen.
제조 및 합성 방법
제조 방법
2-Acetonaphthone may be prepared by Friedel-Crafts reaction of naphthalene, acetyl chloride and AlCl3.