포름산벤질에스테르
벤질폼에이트 · 포름산벤질에스테르 · 벤질 폼에이트 · Benzyl alcohol, formate · FEMA 2145 · jiasuanbianzhi · BENZYL METHANOATE · NSC 8049
식별자 및 물리적 특성
| CAS No. | 104-57-4 |
|---|---|
| 분자식 | C8H8O2 |
| 평균 분자량 | 136.15 g/mol |
| 단동위원소 질량 | 136.0524295 g/mol |
| SMILES | O=COCc1ccccc1 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| PubChem CID | 7708 |
| ChEBI | CHEBI:3057 |
| EC No. | 203-214-4 |
| DTXSID | DTXSID5059298 |
| 현지명 | 포름산벤질에스테르 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 95.4 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Benzyl formate) -> IFRA transparency List |
| 식품 첨가물 | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.082-1.0921.088 g/mL at 25 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol) |
| 끓는 점 | 202.00 to 203.00 °C. @ 760.00 mm Hg202 °C203 °C(lit.) |
| 굴절률 | 1.508-1.518n20/D 1.511(lit.) |
| Physical Description | colourless liquid with an intense pleasant, floral-fruity odour |
| 녹는점 | 3.6℃ |
| 증기압 | 1.69hPa at 20℃ |
| FEMA | 2145 | BENZYL FORMATE |
| 인화점 | 180 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | 무색 액체 |
| 비중 | 1.091 (20/4℃) |
| 냄새 | 강력한 과일 향, 매운 향 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 불용성, 유기용매, 오일에 용해됨. |
| Merck | 14,1134 |
| JECFA Number | 841 |
| BRN | 2041319 |
| 헨리 상수 | 2.0×100 mol/(m3Pa) at 25℃, Brockbank (2013) |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| InChIKey | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| SMILES | O=COCC1=CC=CC=C1 |
| LogP(분배 계수) | 1.79 at 21.9℃ |
| NIST | Formic acid, phenylmethyl ester(104-57-4) |
| EPA | Formic acid, phenylmethyl ester (104-57-4) |
화학적 성질
Benzyl formate has an intense, pleasant, floral-fruity odor and sweet taste reminiscent of apricot and pineapple.
안전 및 규제
| GHS 분류 | WarningH302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1737 reports by companies from 8 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Formic acid, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 24-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16783Formic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Formic acid, phenylmethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (> 99.9%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | LQ5400000 |
| 운송 번호(UN) | NA 1993 / PGIII |
| 독성 | LD50 orl-rat: 1400 mg/kg FCTXAV 11,1019,73 |
| 관세 코드 | 29151300 |
| 위험 문구(R) | 21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36-36/37-23 |
| 기존화학 물질 | KE-17246 |
| 위험 등급 | Acute Tox. 4 DermalAcute Tox. 4 Oral |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in the oil of Rosa rugosa, sour cherry, American cranberry, ligonberry, coffee, black tea, Agaricus mushroom, Ocimum basilicum, Bourbon vanilla and crowberry (Empetrum nigrum Coll.).
용도
Solvent for cellulose esters; in perfumery.It has a very sweet taste, more fruity than floral, spicy Banana-type. It is used quite frequently in perfume compositions, for floral bases such as Jasmin, Gardenia, NeroIi, Hyacinth, Carnation, and Fougeres and used in flavour compositions for imitation: Apricot, Banana, Cherry, Chocolate, Honey, Liquor, Nut, Peach, Plum, Prune, Pineapple, etc. Concentrations are usually about 12-15 ppm in the finished product. In chewing gum, the concentration may be as high as 35 ppm.
제조 및 합성 방법
제조 방법
By heating a mixture of formic/acetic anhydride and benzyl alcohol to 50°C; by passing a mixture of formic acid and excess benzyl alcohol over a catalyst (ThO2 or TiO2) at high temperature.