3-Methoxyphenol
m-Guaiacol · M-METHOXYPHENOL · Phenol, 3-methoxy- · RESORCINOL MONOMETHYL ETHER · NSC 21735 · m-Methoxyphel · meta-guaiacol · 3-Methxoyphenol
식별자 및 물리적 특성
| CAS No. | 150-19-6 |
|---|---|
| 분자식 | C7H8O2 |
| 평균 분자량 | 124.14 g/mol |
| 단동위원소 질량 | 124.0524295 g/mol |
| SMILES | COc1cccc(O)c1 |
| InChIKey | ASHGTJPOSUFTGB-UHFFFAOYSA-N |
| PubChem CID | 9007 |
| ChEMBL | CHEMBL57891 |
| ChEBI | CHEBI:52678 |
| EC No. | 205-754-6 |
| DTXSID | DTXSID0022012 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 29.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 83 |
| 물질 분류 | Other Classes -> Phenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 1.52 |
| 향미제 | EU Flavoring substances |
| 끓는 점 | 471.2 °F113-115 °C/5 mmHg (lit.) |
| 녹는점 | <1.4 °F-17 °C |
| 증기 밀도 | 1.131 |
| Physical Description | Amber liquid with a sweet phenolic odor[OSHA] Clear dark red liquid[Sigma-Aldrich MSDS] |
| 밀도 | 1.131 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.552(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 9.65(at 25℃) |
| 색상 | 투명한 분홍색-붉은색에서 갈색까지 |
| 냄새 | 1.00?%?in?디프로필렌 글리콜에서. 페놀성 |
| 용해도 | 약간 용해됨 |
| BRN | 1209898 |
| 헨리 상수 | 1.7×102 mol/(m3Pa) at 25℃, Abraham et al. (1994) |
| 화장품 원료 기능 | 피부 컨디셔닝 |
| InChI | 1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3 |
| InChIKey | ASHGTJPOSUFTGB-UHFFFAOYSA-N |
| SMILES | COc1cccc(O)c1 |
| LogP(분배 계수) | 1.340 |
| NIST | 3-Methoxyphenol(150-19-6) |
| EPA | Phenol, 3-methoxy- (150-19-6) |
화학적 성질
Clear pink red liquid
안전 및 규제
| GHS 분류 | DangerH302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 59 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 3-methoxy-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Methoxyphenol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A severe eye irritantCauses flaccid paralysis without anesthesia, tremor, and muscle contraction or spasticity in oral lethal-dose studies of mice and ratsCauses liver and kidney changes and degenerative changes to brain in repeated-dose inhalation studies of guinea pigsHuman inhalation of 0.230 mg/m3 causes muscle weakness, headache, and irritability[RTECS] A skin, eye, and mucous membrane irritantReportedly causes changes or disorders in menstrual cycles[OSHA] An irritant that may cause serious eye injuryHarmful by ingestion and inhalationToxic by skin absorption[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (98.3%) |
| Toxicity Data | LC50 (rat) = 11,500 mg/m3/4hr |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | SL7524000 |
| 운송 번호(UN) | UN 2810 6.1/PG 3 |
| 독성 | human,TCLo,inhalation,230ug/m3/22W (0.23mg/m3),BEHAVIORAL: IRRITABILITYBEHAVIORAL: MUSCLE WEAKNESSBEHAVIORAL: HEADACHE,Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 37(3), Pg. 108, 1972. |
| 관세 코드 | 29095090 |
| 위험 문구(R) | 20/21/22-36/38-41-36/37/38-43-36-22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37/39-46-37/39-24/25 |
| 포장분류 | III |
| 위험 등급 | 6.1Acute Tox. 3 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Irrit. 2 |
| 저장 분류 | 6.1C - Combustible, acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
A phenol derivative, 3-Methoxyphenol can be used as catalysts and as building blocks in synthesis of organic compounds such as antioxidants.
일반 설명
3-Methoxyphenol is a phenolic aroma compound typically present in food and beverage products.
제조 및 합성 방법
제조 방법
synthesis of 3-methoxyphenol: The 1 mole of resorcinol is treated rapidly with stirring, in a three-necked flask provided with a reflux condenser, stirrer, internal thermometer, and dropping funnel, with 1.25 mole of 10% sodium hydroxide. With vigorous stirring, 1 mole of dimethyl sulfate is added in such a way that the temperature remains below 40° C (water cooling). To complete the reaction and to destroy unchanged dimethyl sulfate, the mixture is then heated for 30 min on a boiling water bath. After cooling, the organic layer is separated off and the aqueous solution is extracted several times with ether. The combined organic phases are washed with dilute sodium carbonate and then with water, dried with calcium chloride, and fractionated. Unchanged resorcinol can be recovered by acidifying the aqueous reaction solution and the wash water and extracting them with ether. The yield of 3-methoxyphenol is 50%, b.p. 113-115 °C/5 mm; b.p. 144°C/25mm; n20/D 1.552; d=1.131 g/mL at 25 °C. Organicum. Practical Handbook of Organic Chemistry, by Heinz Becker, Werner Berger and Günter Domschke, Addison-Wesley Pub. Co, 206-207, (1973)