2-Methylheptanoic acid
FEMA 2706 · FEMA NUMBER 2706 · 2-methyl-heptanoicaci · 2-METHYLENANTHIC ACID · Methylamylacetic acid · a-Methylheptanoic acid · 2-METHYLHEPTANOIC ACID · Methyl Heptanoic Acid
식별자 및 물리적 특성
| CAS No. | 1188-02-9 |
|---|---|
| 분자식 | C8H16O2 |
| 평균 분자량 | 144.21 g/mol |
| 단동위원소 질량 | 144.11502975 g/mol |
| SMILES | CCCCCC(C)C(=O)O |
| InChIKey | NKBWMBRPILTCRD-UHFFFAOYSA-N |
| PubChem CID | 14475 |
| ChEMBL | CHEMBL1789306 |
| ChEBI | CHEBI:179946 |
| EC No. | 214-704-2 |
| DTXSID | DTXSID20862581 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 99.4 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.899-0.9050.906 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | very slightlyVery slightly soluble in watersoluble in oilssoluble (in ethanol) |
| 끓는 점 | 140.00 °C. @ 30.00 mm Hg121-122 °C (13 mm Hg)140 °C/30 mmHg (lit.) |
| 녹는점 | 15.00 °C. @ 760.00 mm Hg |
| 굴절률 | 1.420-1.427n20/D 1.425(lit.) |
| Physical Description | colourless oily liquid, solidifies in the cold to colourless or white scaly crystalsfatty, sour, rancid-like aroma |
| FEMA | 2706 | 2-METHYLHEPTANOIC ACID |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| pKa(산도 계수) | 4.82±0.21(Predicted) |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 프로필렌 글리콜 중 1.00%. 왁시 그린 치즈 스웨티 버터 밀크 |
| 향취 유형 | 밀랍같은 |
| 생물학적 소스 | synthetic |
| JECFA Number | 1212 |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| InChIKey | NKBWMBRPILTCRD-UHFFFAOYSA-N |
| SMILES | CCCCCC(C)C(O)=O |
| LogP(분배 계수) | 2.72 |
| EPA | Heptanoic acid, 2-methyl- (1188-02-9) |
화학적 성질
2-Methylheptanoic acid has a fatty, sour odor (rancid-like); sour, fruity and nut-like flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.WarningH315 (94.4%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1450 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Heptanoic acid, 2-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Heptanoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (94.4%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3265 8/PG III |
| 관세 코드 | 2915 90 70 |
| 위험 문구(R) | 37/38-41 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-39-24/25 |
| 포장분류 | III |
| 위험 등급 | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-24154 |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
2-Methylheptanoic acid has a fatty, sour odor (rancid-like) with a sour, fruity, and nut-like flavor. May be synthesized by decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared.
출처
Reported found in lamb, mutton and tea
용도
2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.
일반 설명
2-Methylheptanoic acid has been identified in honey.
제조 및 합성 방법
제조 방법
By decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared