베타-페닐에틸 아세트산
베타-페닐에틸아세트산 · 페네틸아세테이트 · PHENYL ETHYL ACETATE · 2-PHENYLETHYL ACETATE · 2-Phenethyl acetate · ACETIC ACID 2-PHENYLETHYL ESTER · ACETIC ACID PHENETHYL ESTER · PHENYLETHYLACETAT
식별자 및 물리적 특성
| CAS No. | 103-45-7 |
|---|---|
| 분자식 | C10H12O2 |
| 평균 분자량 | 164.2 g/mol |
| 단동위원소 질량 | 164.08372962 g/mol |
| SMILES | CC(=O)OCCc1ccccc1 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| PubChem CID | 7654 |
| ChEMBL | CHEMBL3184025 |
| ChEBI | CHEBI:31988 |
| EC No. | 203-113-5 |
| DTXSID | DTXSID7044506 |
| 현지명 | 베타-페닐에틸 아세트산 |
화학 및 물리적 성질
| XLogP | 2.3 |
|---|---|
| 극성 표면적 | 26.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 137 |
| 물질 분류 | Other Classes -> Esters, Other |
| 화장품 | Deodorant |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Phenethyl acetate) -> IFRA transparency List |
| LogP(분배 계수) | 2.30 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.030-1.0341.032 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | Insoluble in watersoluble in oils, propylene glycol1 mL in 2 mL 70% ethanol (in ethanol) |
| 끓는 점 | 238.00 to 239.00 °C. @ 760.00 mm Hg232 °C238-239 °C (lit.) |
| 녹는점 | -31.1 °C-31 °C |
| 굴절률 | 1.496-1.502n20/D 1.498(lit.) |
| 증기 밀도 | 5.67 (vs air) |
| 증기압 | 8.7Pa at 20℃ |
| FEMA | 2857 | PHENETHYL ACETATE |
| 인화점 | 215 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | liquid |
| 색상 | 무색 내지 거의 무색 |
| 냄새 | 100.00%에서. 꽃무늬의 장미 달콤한 꿀 과일이 많은 열대의 |
| 향취 유형 | 꽃향기 |
| 생물학적 소스 | synthetic |
| 용해도 | 무시할 만한 |
| JECFA Number | 989 |
| BRN | 638179 |
| 유전율 | 4.5(14℃) |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향기 |
| InChI | 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | MDHYEMXUFSJLGV-UHFFFAOYSA-N |
| SMILES | CC(=O)OCCc1ccccc1 |
| LogP(분배 계수) | 2.4 at 25℃ |
| NIST | Acetic acid, 2-phenylethyl ester(103-45-7) |
| EPA | 2-Phenylethyl acetate (103-45-7) |
화학적 성질
Phenethyl acetate occurs in a number of essential oils and is a volatile aroma component of many fruits and alcoholic beverages. Phenylethyl acetate is a colorless liquid with a fine rose scent and a secondary, sweet, honey note. It is used in perfumery as a modifier of phenylethyl alcohol, for example, in rose and lilac compositions. In addition, it is used in a large number of aromas, in keeping with its natural occurrence.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.3% (5 of 1937) of reports.DangerH318 (79.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1937 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Acetic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Acetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-phenylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5534Phenethyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A mild skin irritantCauses somnolence, normocytic anemia, and decreased body temperature in inhalation lethal-concentration studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause serious eye injury[ECHA REACH Registrations] A mild skin irritant[Alfa Aesar MSDS] See 2-Phenylethyl propionate. |
| Hazard Classes and Categories | Eye Dam. 1 (79.9%) |
| Toxicity Data | LC50 (rat) > 500 mg/m3 |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AJ2220000 |
| 독성 | The acute oral LD50 in rats was reported as > 5 g/kg (Moreno, 1973) and the acute dermal LD50 in rabbits as 6.21 g/kg (3.89-9.90 g/kg) (Fogleman, 1970). |
| 관세 코드 | 29153990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 24/25-36-26 |
| 기존화학 물질 | KE-28356 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in apple, banana, currants, guava, grapes, pineapple, tomato, strawberry, melon, cinnamon, cassia leaf, clove bud, peppermint oil, vinegar, breads, cheeses, butter, beer, cognac, whiskies, cider, sherry, grape vines, tea, Arctic bramble, olive, passion fruit, plum, mushroom, starfruit, Bantu beer, mango, fermented radish, litchi, wort, Bourbon vanilla, brandy, naranjilla fruit, lamb’s lettuce and eucalyptus oil.
용도
2-Phenethyl acetate is a highly valued natural volatile ester with a rose-like odour and is widely used to add scent or flavour to cosmetics, soaps, foods and drinks.
일반 설명
Phenethyl acetate is a volatile flavor compound reported to be found in Malaysian cocoa beans, cheddar cheese, wine, brandy, and other grape-derived alcoholic beverages.
제조 및 합성 방법
제조 방법
By acetylation of phenylethyl alcohol.