Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-Propylguaiacol
Phenol, 2-methoxy-4-propyl- · 4-PROPYLGUAIACOL · FEMA 3598 · Cerulignol · 2-METHOXY-4-PROPYLPHENOL · Coerulignol · Dihydro Eugeno · Dihydroeugenol
식별자 및 물리적 특성
| CAS No. | 2785-87-7 |
|---|---|
| 분자식 | C10H14O2 |
| 평균 분자량 | 166.22 g/mol |
| 단동위원소 질량 | 166.09937969 g/mol |
| SMILES | CCCc1ccc(O)c(OC)c1 |
| InChIKey | PXIKRTCSSLJURC-UHFFFAOYSA-N |
| PubChem CID | 17739 |
| ChEMBL | CHEMBL3186884 |
| ChEBI | CHEBI:167417 |
| EC No. | 220-499-0 |
| DTXSID | DTXSID2047199 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 극성 표면적 | 29.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 125 |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (2-Methoxy-4-propylphenol) -> IFRA transparency List |
| LogP(분배 계수) | 2.390 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.034-1.0401.038 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | slightly soluble in watersoluble in fatmiscible (in ethanol) |
| 끓는 점 | 125.00 to 126.00 °C. @ 14.00 mm Hg250 °C125-126 °C14 mm Hg(lit.) |
| 굴절률 | 1.520-1.525n20/D 1.522(lit.) |
| Physical Description | LiquidCBIColourless oily liquid, warm, spicy, sweet, and slightly floral balsamic odour |
| 녹는점 | 16°C |
| 증기압 | 3Pa at 25℃ |
| FEMA | 3598 | 2-METHOXY-4-PROPYLPHENOL |
| 인화점 | >230 °F |
| 저장 조건 | 2-8°C, stored under nitrogen |
| pKa(산도 계수) | 10.04±0.18(Predicted) |
| 냄새 | 100.00%에서. 정향 날카로운 매운 달콤한 페놀 가루 올스파이스 |
| 향취 유형 | 매운 |
| 생물학적 소스 | synthetic |
| 용해도 | 1.1g/L at 20℃ |
| JECFA Number | 717 |
| 헨리 상수 | 4.3×100 mol/(m3Pa) at 25℃, McFall et al. (2020) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3 |
| InChIKey | PXIKRTCSSLJURC-UHFFFAOYSA-N |
| SMILES | CCCc1ccc(O)c(OC)c1 |
| LogP(분배 계수) | 2.8 at 20℃ |
| EPA | Phenol, 2-methoxy-4-propyl- (2785-87-7) |
화학적 성질
light yellow liquid
안전 및 규제
| GHS 분류 | WarningH317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1817 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 2-methoxy-4-propyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 2-methoxy-4-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methoxy-4-propyl- 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: 16-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18941Phenol, 2-methoxy-4-propyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Sens. 1 (97.9%) |
| Treatment | Treat symptomatically and supportively. Do not induce vomiting. (L1610) |
| 건강 영향 | Dermatitis (A2445). |
| 노출 경로 | Dermal (L1609, A2445)eye contact (L1609, A2445)inhalation (L1609, A2445)oral (L1609, A2445) |
| 독성 요약 | Dihydroeugenol may cause allergic contact dermatitis via two different mechanisms: The poison ivy and the phenolic radical mechanisms (A2445). |
| Signs and Symptoms | Choking, drowsiness, and respiratory disruptions after inhalationirritation, and reddening of the eyesskin irritationqueasiness, and stomach aches following ingestion(L1609, MSDS). |
| Carcinogen Classification | No indication of carcinogenicity (not listed by IARC). (L135) |
| Toxicity Data | LD50: 2000.00 mg/kg (Oral, Mouse) (L1609) LD50: 2600.00 mg/kg (Oral, Rat) (L1609) LD50: 310.00 mg/kg (Dermal, Rabbit) (L1609) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | SL8050000 |
| 운송 번호(UN) | UN 2810 6.1/PG 3 |
| 위험 문구(R) | 24-38 |
| 위험 표시 | T |
| 안전 문구(S) | 36/37-45 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Eye Dam. 1Skin Irrit. 2Skin Sens. 1BSTOT SE 3 |
| 기존화학 물질 | KE-23397 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
2-Methoxy-4-propylphenol has a warm, spicy, sweet, and slightly floral balsamic odor. It may be prepared by catalytic reduction of eugenol with a palladium- or platinum-black catalyst.
출처
Reported found in rum, smoked fish, cured pork, cognac, malt whiskey, fermented tea, mushroom, rhubarb, dried bonito, cuttlefish and maté.
용도
Potential applications include the profile enhancement of smoke flavors, clove, spicy nuances for cinnamon and pepper, vanilla, and fruit nuances.
일반 설명
2-Methoxy-4-propylphenol is a volatile phenolic flavor compound identified in Bordeaux wines, liquid smoke, karanda fruit{9 5} and oregano.
제조 및 합성 방법
제조 방법
By catalytic reduction of eugenol with a palladium- or platinum-black catalyst.