Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
메틸(3-)노르말레르산
3-메틸펜탄산 · 메틸(3-)노르말레르산 · 3-메틸발레르산 · PENTANOIC ACID, 3-METHYL- · 3-METHYLPENTANOIC ACID · 3-METHYLVALERIC ACID · FEMA 3437 · 3-METHYL-N-VALERIC ACID
식별자 및 물리적 특성
| CAS No. | 105-43-1 |
|---|---|
| 분자식 | C6H12O2 |
| 평균 분자량 | 116.16 g/mol |
| 단동위원소 질량 | 116.08372962 g/mol |
| SMILES | CCC(C)CC(=O)O |
| InChIKey | IGIDLTISMCAULB-UHFFFAOYSA-N |
| PubChem CID | 7755 |
| ChEMBL | CHEMBL1789215 |
| ChEBI | CHEBI:166883 |
| EC No. | 203-297-7 |
| DTXSID | DTXSID20861716 |
| 현지명 | 메틸(3-)노르말레르산 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 78 |
| 밀도 | 0.925-0.931 (20 °C/20 °C)0.93 g/mL at 25 °C (lit.) |
| 용해도 | (in ethanol) |
| 끓는 점 | 196.00 to 198.00 °C. @ 760.00 mm Hg197-198 °C196-198 °C (lit.) |
| 굴절률 | 1.412-1.418n20/D 1.416(lit.) |
| Physical Description | sour, herbaceous, slightly green odour |
| Kovats Retention Index | 968.4946947941954971.21762181017801781.71783 |
| 녹는점 | -41 °C |
| FEMA | 3437 | 3-METHYLPENTANOIC ACID |
| 인화점 | 185 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| pKa(산도 계수) | pK1:4.766 (25°C) |
| 물리적 상태 | 투명한 액체 |
| 비중 | 0.930 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 디프로필렌 글리콜 중 1.00%. 동물 날카로운 산성의 치즈 맛이 나는 녹색 과일 같은 땀이 나는 |
| 향취 유형 | 동물 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| JECFA Number | 262 |
| BRN | 1720696 |
| InChI | 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) |
| InChIKey | IGIDLTISMCAULB-UHFFFAOYSA-N |
| SMILES | CCC(C)CC(O)=O |
| LogP(분배 계수) | 1.66 |
| NIST | Pentanoic acid, 3-methyl-(105-43-1) |
| EPA | Pentanoic acid, 3-methyl- (105-43-1) |
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.DangerH314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1461 reports by companies from 7 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 24 of 1461 reports by companies.There are 6 notifications provided by 1437 of 1461 reports by companies with hazard statement code(s).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 | Chemical: Pentanoic acid, 3-methyl-3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (98.4%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3265 8/PG 2 |
| 관세 코드 | 29159080 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | II |
| 위험 등급 | 8Skin Corr. 1B |
| 기존화학 물질 | KE-25413 |
| F 고인화성물질 | 13 |
| 위험 참고 사항 | Corrosive |
| 저장 분류 |
용도
개요
3-Methylpentanoic has a sour, herbaceous, slightly green odor. This is synthesized from the diethylester of sec-butyl-malonic acid.
출처
Reported found in the oil from tobacco leaves (d-form), baked potato, parmesan, provolone and romano cheese, goat and sheep cheese, lamb fat, rum, cocoa, black tea and chempedak (Arthocarpus polyphema).
용도
3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.
제조 및 합성 방법
제조 방법
From the diethylester of sec-butyl-malonic acid.