메틸(2-)헥사논산
2-메틸헥산산 · 메틸(2-)헥사논산 · 2-메틸헥산산(2-METHYLHEXANOICACID) · FEMA 3191 · 2-METHYLCAPROIC ACID · sodium 2-methylhexanoate · FEMA NUMBER 3191 · CARBOXYLIC ACID C7
식별자 및 물리적 특성
| CAS No. | 104490-70-2 |
|---|---|
| 분자식 | C7H14O2 |
| 평균 분자량 | 130.18 g/mol |
| 단동위원소 질량 | 130.09937969 g/mol |
| SMILES | CCCCC(C)C(=O)O |
| InChIKey | CVKMFSAVYPAZTQ-UHFFFAOYSA-N |
| PubChem CID | 20653 |
| ChEMBL | CHEMBL1789229 |
| ChEBI | CHEBI:138489 |
| EC No. | 224-883-9 |
| DTXSID | DTXSID9044241 |
| 현지명 | 메틸(2-)헥사논산 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 88.9 |
| 지질 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| 향료 | Fragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.914-0.918 (20 °C/20 °C)0.918 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | miscible with alcohol, ether and water(in ethanol)Aqueous Base (Slightly), Chloroform (Soluble), Methanol (Slightly) |
| 끓는 점 | 105 °C (5 mm Hg)209-210 °C (lit.) |
| 굴절률 | 1.419-1.422 (20 °C)n20/D 1.422(lit.) |
| Physical Description | colourless, oily liquid with a fruity odour |
| 녹는점 | -55.77°C (estimate) |
| 증기압 | 0.0576 mmHg ( 25 °C)(lit.) |
| FEMA | 3191 | 2-METHYLHEXANOIC ACID |
| 인화점 | 222 °F |
| 저장 조건 | Store at 2-8°C |
| 용해도 | 물에 용해됨 |
| 물리적 상태 | 투명한 액체 |
| pKa(산도 계수) | 4.82±0.21(Predicted) |
| 비중 | 0.916 |
| 색상 | 무색~연황색 |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 과일 치즈 기름진 지방 라드 |
| 향취 유형 | 치즈맛이 나는 |
| 생물학적 소스 | synthetic |
| JECFA Number | 265 |
| BRN | 1721227 |
| 주요 응용 | 향료 및 향 |
| InChI | 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9) |
| InChIKey | CVKMFSAVYPAZTQ-UHFFFAOYSA-N |
| SMILES | CCCCC(C)C(O)=O |
| LogP(분배 계수) | 2.19 |
| NIST | Hexanoic acid, 2-methyl-(4536-23-6) |
| EPA | Hexanoic acid, 2-methyl- (4536-23-6) |
화학적 성질
2-Methylhexanoic acid is a clear colorless to slightly yellow liquid with has a fruity odor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.DangerH315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1924 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Hexanoic acid, 2-methyl-2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (91%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MO8400600 |
| 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 | III |
| 위험 등급 | 8Eye Dam. 1Flam. Liq. 3Skin Corr. 1B |
| 기존화학 물질 | KE-24224 |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.
출처
Reported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
일반 설명
2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.
제조 및 합성 방법
제조 방법
By catalytic hydrogenation of hexadien-2-carboxylic acid.