Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2,5-자일렌올
2,5-다이메틸페놀 · 2,5-자일렌올 · 2,5-크실레놀 · 1,2,5-자일레놀 · 1,2,5-크실레놀 · 1-하이드록시-2,5-다이메틸벤젠 · 1-하이드록시-2,5-디메틸벤젠 · 2,5-디메틸페놀
식별자 및 물리적 특성
| CAS No. | 95-87-4 |
|---|---|
| 분자식 | C8H10O |
| 평균 분자량 | 122.16 g/mol |
| 단동위원소 질량 | 122.07316494 g/mol |
| SMILES | Cc1ccc(C)c(O)c1 |
| InChIKey | NKTOLZVEWDHZMU-UHFFFAOYSA-N |
| PubChem CID | 7267 |
| ChEMBL | CHEMBL192591 |
| ChEBI | CHEBI:191381 |
| EC No. | 202-461-5 |
| DTXSID | DTXSID6025145 |
| 현지명 | 2,5-자일렌올 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 90.6 |
| 물질 분류 | Other Classes -> Phenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance Ingredient (2,5-Xylenol) -> IFRA transparency List |
| LogP(분배 계수) | log Kow= 2.332.48 |
| 맛 | 0.5 mg/l (taste threshold concn) |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.971 (NTP, 1992) - Less dense than waterwill float0.965 AT 80 °C0.971 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| Viscosity | 1.55 mN.s.m-2 at 80 °C |
| Color/Form | Crystals from alcohol plus etherNEEDLES FROM WATERPRISMS FROM ALCOHOL-ETHER |
| 용해도 | less than 1 mg/mL at 68 °F (NTP, 1992)Sol in ethyl alcoholvery sol in ethyl ethersl sol in chloroformVery sol in benzeneIn water, 3.54X10+3 mg/l @ 25 °C.2.6 x 10 (-2) mol/l, at pH 5.1 and 25 °C.3.54 mg/mL at 25 °C3.54g/l 약간 용해됨 |
| 끓는 점 | 414 °F at 760 mmHg (NTP, 1992)211.5 °C @ 762 mm Hg211.00 to 212.00 °C. @ 760.00 mm Hg211-212 °C212 °C(lit.) |
| 녹는점 | 75-77 °C |
| 증기압 | 0.208 hPa (25 °C) |
| FEMA | 3595 | 2,5-XYLENOL |
| 굴절률 | 1.5120 |
| 인화점 | 85 °C |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 크리스탈 |
| pKa(산도 계수) | pK1:10.22 (25°C) |
| 색상 | 약간 갈색 |
| 냄새 | 프로필렌 글리콜 중 0.10%. 달콤한 나프틸 페놀 연기 베이컨 |
| 향취 유형 | 페놀성 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 1.4%(V) |
| 용해도 | 1g/100mL(60℃) |
| Merck | 14,10082 |
| JECFA Number | 706 |
| BRN | 1099260 |
| 헨리 상수 | 8.2×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3 |
| InChIKey | NKTOLZVEWDHZMU-UHFFFAOYSA-N |
| SMILES | Cc1ccc(C)c(O)c1 |
| LogP(분배 계수) | 2.34-2.6 at 25℃ |
| NIST | Phenol, 2,5-dimethyl-(95-87-4) |
| EPA | 2,5-Dimethylphenol (95-87-4) |
화학적 성질
WHITE TO CREAM COLORED CRYSTALS
안전 및 규제
| GHS 분류 | DangerH301: Toxic if swallowed [Danger Acute toxicity, oral]P260, P262, P264, P270, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P391, P405, and P501 (click each P-code to see the statement)H301 (99.8%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 규제 정보 | Chemical: Phenol, 2,5-dimethyl-Regulation (EC) No 1831/2003 (amended)Phenol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,5-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: 17-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23775Phenol, 2,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Xylenols: Human health tier II assessment |
| 운송 라벨(DOT) | Poison |
| 화재 위험 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound may include severe irritation and burns of the skin and eyesirritation of the respiratory tract, dizziness, stomach pain, exhaustion, coma and damage to the liver or kidneys. Other symptoms include headache, nausea and vomiting. It may cause corrosion of the tissues of the mucous membranes and upper respiratory tract, eyes and skin. Inhalation may result in burning sensation, coughing, wheezing, laryngitis and shortness of breath. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchichemical pneumonitis and pulmonary edema. Symptoms of exposure to this class of compounds include skin sensitization, profuse sweating, painless blanching or erythema of the skin, intense thirst, diarrhea, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis and convulsions. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. |
용도
출처
Reported found in coffee, smoked fatty fish, processed lean fish, malt whiskey, Scotch blended whiskey, katsuobushi (dried bonito) and kumazasa (Sasa albo-marginata).
용도
Used to make phenolic resins and (in isomeric mixtures) as an antioxidant for lubricating oils, gasoline, and elastomers. Also used as perfuming agents.
일반 설명
Colorless to off-white crystalline solid. Odor threshold concentration 0.4 mg/L. Taste threshold concentration 0.5 mg/L.