Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메틸(3-)-3-부텐-1-올
3-메틸-3-뷰텐-1-올 · 3-메틸?-3-엔-1-올 · 메틸(3-)-3-부텐-1-올 · 3-메틸븉-3-엔-1-올(3-METHYLBUT-3-EN-1-OL) · 3-Methylbut-3-en-1-ol · isoprenol · 3-Buten-1-ol, 3-methyl- · 3-methyl-3-butenol
식별자 및 물리적 특성
| CAS No. | 763-32-6 |
|---|---|
| 분자식 | C5H10O |
| 평균 분자량 | 86.13 g/mol |
| 단동위원소 질량 | 86.07316494 g/mol |
| SMILES | C=C(C)CCO |
| InChIKey | CPJRRXSHAYUTGL-UHFFFAOYSA-N |
| PubChem CID | 12988 |
| ChEMBL | CHEMBL3561140 |
| ChEBI | CHEBI:62898 |
| EC No. | 212-110-8 |
| DTXSID | DTXSID4052506 |
| 현지명 | 메틸(3-)-3-부텐-1-올 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 6 |
| 형식 전하 | 0 |
| 복잡도 | 47.9 |
| 지질 | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (3-Methylbut-3-en-1-ol) -> IFRA transparency List |
| 농약 | Agrochemicals -> Pesticide active substancesActive substance -> EU Pesticides database: Not approved |
| 향미제 | EU Flavoring substances |
| 용해도 | 170 g/L @ 20 °C (exp)90g/L |
| 끓는 점 | 130.00 °C. @ 760.00 mm Hg130-132 °C (lit.) |
| 증기압 | 20.0 [mmHg]4hPa at 20℃ |
| Physical Description | LiquidColorless liquid[Acros Organics MSDS] |
| 녹는점 | 36.29°C |
| 밀도 | 0.853 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.433(lit.) |
| 인화점 | 97 °F |
| 저장 조건 | Keep in dark place,Sealed in dry,2-8°C |
| pKa(산도 계수) | 14.92±0.10(Predicted) |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~연황색 |
| 비중 | 0.853 |
| 냄새 | 달콤한 과일 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 3.0-9.3%(V) |
| 용해도 | 77.9g/L at 20℃ |
| BRN | 1071239 |
| 안정성 | 안정적인. 가연성. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 |
| InChIKey | CPJRRXSHAYUTGL-UHFFFAOYSA-N |
| SMILES | CC(=C)CCO |
| LogP(분배 계수) | 0.89 at 25℃ |
| EPA | 3-Buten-1-ol, 3-methyl- (763-32-6) |
화학적 성질
clear colorless to light yellow liquid
안전 및 규제
| GHS 분류 | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P319, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 471 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 3-Buten-1-ol, 3-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Buten-1-ol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-1-ol, 3-methyl- 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)2007/442Status: Active Update: 02-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/132023-Methyl-3-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | No mortalities observed in rats exposed to saturated atmosphere at 20 degrees C for 8 hoursCauses eye but no skin irritation in rabbits[IUCLID] Causes changes in urine composition and decreased immune response in 90-day intermittent inhalation studies of rats[RTECS] Safe when used as a flavoring agent in food[EFSA] May cause serious eye injury[ECHA REACH Registrations] A eye irritant[Acros Organics MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | EM9473100 |
| 운송 번호(UN) | UN 1987 3/PG 3 |
| 관세 코드 | 29052900 |
| 위험 문구(R) | 10-36/37/38-41-36 |
용도
용도
3-Methyl-3-buten-1-ol was used to study the rate coefficient for the gas-phase reaction of OH radical with 3-methyl-3-buten-1-ol.
일반 설명
3-Methyl-3-buten-1-ol is a volatile aliphatic alcohol found in the extracts of basil and thyme leaves, immature mangaba fruits and some honey samples.