에난틴산메틸에스테르
메틸헵타노에이트 · 메틸헵탄산염 · 에난틴산메틸에스테르 · 메틸 헵타노에이트 · FEMA 2705 · METHYL HEPTOATE · METHYL HEPTYLATE · METHYL ENANTHATE
식별자 및 물리적 특성
| CAS No. | 106-73-0 |
|---|---|
| 분자식 | C8H16O2 |
| 평균 분자량 | 144.21 g/mol |
| 단동위원소 질량 | 144.11502975 g/mol |
| SMILES | CCCCCCC(=O)OC |
| InChIKey | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| PubChem CID | 7826 |
| ChEBI | CHEBI:88620 |
| EC No. | 203-428-8 |
| DTXSID | DTXSID3059345 |
| 현지명 | 에난틴산메틸에스테르 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 89.3 |
| 지질 | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Solvents | Solvents -> Esters (<C12) |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Methyl heptanoate) -> IFRA transparency List |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.87115 (20 °C)0.87 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | soluble in organic solvents(in ethanol)Chloroform: solubleEthanol: solubleEthyl ether: soluble |
| 끓는 점 | 174.00 °C. @ 760.00 mm Hg173.8 °C172-173 °C(lit.) |
| 녹는점 | -55.8 °C-56°C |
| 증기압 | 1.56 [mmHg] |
| 굴절률 | 1.4114-1.41334n20/D 1.411(lit.) |
| FEMA | 2705 | METHYL HEPTANOATE |
| 인화점 | 127 °F |
| 저장 조건 | room temp |
| 물리적 상태 | 액체 |
| 색상 | 무색~연황색 |
| 냄새 | 100.00%에서. 달콤한 과일 녹색 오리스 밀랍 꽃 베리 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 비열 | Cp(liquid): 1.98 J/(g·K), at 25℃ |
| JECFA Number | 167 |
| BRN | 1747147 |
| 헨리 상수 | 1.8×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| 유전율 | 4.3600000000000003 |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3 |
| InChIKey | XNCNNDVCAUWAIT-UHFFFAOYSA-N |
| SMILES | CCCCCCC(=O)OC |
| LogP(분배 계수) | 2.83 |
| NIST | Heptanoic acid, methyl ester(106-73-0) |
| EPA | Methyl heptanoate (106-73-0) |
화학적 성질
Methyl heptanoate has a strong, almost fruity, orris-like odor and currant-like flavor.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1450) of reports.WarningH226 (11.2%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1450 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Heptanoic acid, methyl esterHeptanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Heptanoic acid, methyl ester: Environment tier I assessment |
| 유해성 요약 | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (11.2%) |
| 유해 작용 | Neurotoxin - Acute solvent syndrome |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | MJ2297500 |
| 운송 번호(UN) | UN 3272 3/PG 3 |
| 독성 | LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| 관세 코드 | 2915 90 70 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 16-26-36 |
| 포장분류 | III |
| 위험 등급 | 3.2Flam. Liq. 3 |
| 기존화학 물질 | KE-18290 |
용도
개요
Methyl heptanoate has a strong, almost fruity, orris-like odor with a currant-like flavor. Methyl heptanoate may be prepared by treating heptanoic acid with methyl alcohol in the presence of HCL or H2SO4.
출처
Reported found in cranberry, papaya, pineapple, blackberry, strawberry, peas, pepper, Parmesan cheese, hop oil, white wine, olive, starfruit, malt, Bourbon vanilla, mountain papaya, endive, nectarine, lanb’s lettuce, mussel, spineless monkey orange and rooibus tea (Aspalathus linearis)
용도
Methyl heptanoate may be used as an external standard for the extraction and quantification of aroma compounds in stratch matrices using gas chromatography technique.
일반 설명
Methyl heptanoate has been identified in pineapple, Hardy kiwifruit and salak fruit.
제조 및 합성 방법
제조 방법
By treating heptanoic acid with methyl alcohol in the presence of HCl or H2SO4