Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Isopropyl-3-methoxypyrazine
Bean pyrazine · Pyrazine, 2-methoxy-3-(1-methylethyl)- · 2-METHOXY-3-ISOPROPYLPYRAZINE · FEMA 3358 · 3-isopropyl-2-methoxypyrazine · 47527-u · FEMA NUMBER 3358 · Thymol Impurity?39
식별자 및 물리적 특성
| CAS No. | 25773-40-4 |
|---|---|
| 분자식 | C8H12N2O |
| 평균 분자량 | 152.19 g/mol |
| 단동위원소 질량 | 152.09496301 g/mol |
| SMILES | COc1nccnc1C(C)C |
| InChIKey | NTOPKICPEQUPPH-UHFFFAOYSA-N |
| PubChem CID | 33166 |
| ChEMBL | CHEMBL96852 |
| EC No. | 247-256-1 |
| DTXSID | DTXSID4067147 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 35 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 117 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 향료 | Fragrance Ingredient (2-Methoxy-3(5 and 6)-isopropylpyrazine) -> IFRA transparency List |
| 향미제 | EU Flavoring substances |
| 끓는 점 | 120.00 to 125.00 °C. @ 20.00 mm Hg120-125 °C (20 mmHg) |
| 밀도 | 0.996 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.494(lit.) |
| FEMA | 3358 | 2-METHOXY-3(5 AND 6)-ISOPROPYLPYRAZINE |
| 인화점 | 152 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | 0.81±0.10(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Orange to Green |
| 냄새 | 녹색 완두콩 냄새 |
| 생물학적 소스 | synthetic |
| 향취 유형 | 땅의 |
| JECFA Number | 790 |
| 헨리 상수 | 2.1×101 mol/(m3Pa) at 25℃, Wu et al. (2022) |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3 |
| InChIKey | NTOPKICPEQUPPH-UHFFFAOYSA-N |
| SMILES | COc1nccnc1C(C)C |
| LogP(분배 계수) | 2.37 |
| NIST | Pyrazine, 2-methoxy-3-(1-methylethyl)-(25773-40-4) |
| EPA | Pyrazine, 2-methoxy-3-(1-methylethyl)- (25773-40-4) |
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.9% (86 of 1452) of reports.WarningH302 (88.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1452 reports by companies from 10 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Pyrazine, 2-methoxy-3-(1-methylethyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pyrazine, 2-methoxy-3-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standardPyrazine, methoxy(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Pyrazine, 2-methoxy-3-(1-methylethyl)-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (88.8%)Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 1230 3/PG 2 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38-39/23/24/25-23/24/25-11 |
| 위험 표시 | Xi,T,F |
| 안전 문구(S) | 26-36/37/39-24/25-45-36/37-16-7-36/37/38 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
일반 설명
2-Isopropyl-3-methoxypyrazine, a taste and odor compound, was determined by headspace solid-phase microextraction (SPME) coupled with gas chromatography-mass spectrometry.