Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-메틸발레르알데히드
4-메틸발레르알데히드 · isohexanal · 4-Methyl-1-pentanal · isocaproaldehyde · Hexanal Impurity 7 · Pentanal, 4-methyl- · 4-Methylvaleraldehyd · 4-Methylpentan-1-one
식별자 및 물리적 특성
| CAS No. | 1119-16-0 |
|---|---|
| 분자식 | C6H12O |
| 평균 분자량 | 100.16 g/mol |
| 단동위원소 질량 | 100.088815 g/mol |
| SMILES | CC(C)CCC=O |
| InChIKey | JGEGJYXHCFUMJF-UHFFFAOYSA-N |
| PubChem CID | 129 |
| ChEBI | CHEBI:17998 |
| EC No. | 214-273-0 |
| DTXSID | DTXSID8061509 |
| 현지명 | 4-메틸발레르알데히드 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 17.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 7 |
| 형식 전하 | 0 |
| 복잡도 | 48 |
| Physical Description | Solid |
| Kovats Retention Index | 71410381039 |
| 녹는점 | -72.5°C (estimate) |
| 끓는 점 | 128-135℃ |
| 밀도 | 0.8079 (estimate) |
| 굴절률 | 1.4076 (estimate) |
| 용해도 | 클로로포름(소량으로 용해), 메탄올(약간 용해됨) |
| 물리적 상태 | 기름 |
| 색상 | 무색 |
| 헨리 상수 | 3.8×10-2 mol/(m3Pa) at 25℃, Yaws (2003) |
| LogP(분배 계수) | 1.777 (est) |
| EPA | Pentanal, 4-methyl- (1119-16-0) |
안전 및 규제
| GHS 분류 | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (100%)Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA 등재 상태 | TSCA listed |
용도
용도
4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.