Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아니스일 알코올
아니스일알코올 · 아니스알코올 · (4-METHOXYPHENYL)METHANOL · ANISYL ALCOHOL · PMBOH · ANISE ALCOHOL · ANISIC ALCOHOL · FEMA 2099
식별자 및 물리적 특성
| CAS No. | 105-13-5 |
|---|---|
| 분자식 | C8H10O2 |
| 평균 분자량 | 138.16 g/mol |
| 단동위원소 질량 | 138.06807956 g/mol |
| SMILES | COc1ccc(CO)cc1 |
| InChIKey | MSHFRERJPWKJFX-UHFFFAOYSA-N |
| PubChem CID | 7738 |
| ChEMBL | CHEMBL294431 |
| ChEBI | CHEBI:193647 |
| EC No. | 203-273-6 |
| DTXSID | DTXSID6044357 |
| 현지명 | 아니스일 알코올 |
화학 및 물리적 성질
| XLogP | 1.1 |
|---|---|
| 극성 표면적 | 29.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 85 |
| LogP(분배 계수) | 1.10 |
| 밀도 | 1.107-1.1151.108 @25 °C1.113 g/mL at 25 °C (lit.) |
| 용해도 | 2 mg/mL at 20 °Cinsoluble in waterpoorly soluble in glycols, glycerolsoluble in organic solvents, oilsmiscible above 20� (in ethanol)알코올: 자유롭게 용해됨 |
| 끓는 점 | 259.00 to 260.00 °C. @ 760.00 mm Hg259 °C259.1 °C @760 [mm Hg]259 °C (lit.) |
| 녹는점 | 24 - 25 °C22-25 °C (lit.) |
| 증기압 | 0.0038 [mmHg]0.24-0.53Pa at 25℃ |
| 굴절률 | 1.540-1.547n20/D 1.544(lit.) |
| Physical Description | Liquidmp = 24-25 deg C[Merck Index] White liquid or low-melting solidmp = 22-25 deg C[Alfa Aesar MSDS]colourless to slightly yellow liquid or opaque crystalline mass with a mild, sweet, floral odour |
| Kovats Retention Index | 1246.812701242124412671249127312791278129512771282130313041307130813121284129012752290226823052302 |
| FEMA | 2099 | ANISYL ALCOHOL |
| 인화점 | 230 °F |
| 저장 조건 | -20°C |
| 물리적 상태 | 녹은 후에 액체 |
| pKa(산도 계수) | 14.43±0.10(Predicted) |
| 비중 | 1.108 |
| 색상 | 무색~황색으로 투명함 |
| pH | 6.3 (10g/l, H2O, 20℃) |
| 냄새 | 100.00%에서. 달콤한 가루 같은 산사나무 라일락 장미 꽃무늬 히아신스 |
| 향취 유형 | 가루 같은 |
| 생물학적 소스 | synthetic |
| 폭발한계 | 0.9-7.3%(V) |
| 용해도 | 불용성 |
| Merck | 14,665 |
| JECFA Number | 871 |
| BRN | 636654 |
| 주요 응용 | 청소용품화장품환경향료 및 향음식 및 음료개인 위생 관리 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3 |
| InChIKey | MSHFRERJPWKJFX-UHFFFAOYSA-N |
| SMILES | COc1ccc(CO)cc1 |
| LogP(분배 계수) | -0.08-1.05 at 24-27℃ |
| NIST | Benzenemethanol, 4-methoxy-(105-13-5) |
| EPA | 4-Methoxybenzenemethanol (105-13-5) |
화학적 성질
CLEAR COLOURLESS TO YELLOWISH LIQUID AFTER MELTING
안전 및 규제
| GHS 분류 | DangerH302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (95.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]H318 (91.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2001 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Benzenemethanol, 4-methoxy-Hazard Traits - Fragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzenemethanol, 4-methoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy- 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: 03-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16802Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/121254-Methoxybenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - Benzenemethanol, 4-methoxy-: Human health tier II assessmentIMAP assessments - Benzenemethanol, 4-methoxy-: Environment tier I assessment |
| 유해성 요약 | A moderate skin irritantOral LD50 (rat) = 1,200 uL/kg[RTECS] Included in list of established contact allergens in humans[EC: Scientific Committee on Consumer Safety: Fragrance allergens in cosmetic products (2011)] Safe when used as a flavoring agent in food[JECFA] May cause serious eye injuryHarmful by ingestion[ECHA REACH Registrations] A skin and strong eye irritantToxic by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (97.3%)Skin Sens. 1B (95.5%)Eye Dam. 1 (91.5%)Acute toxicity - category 4Eye irritation - category 2ASkin sensitisation - category 1 |
| Protective Action Criteria (PAC) | 4.0 [mg/m3]44 [mg/m3]260 [mg/m3] |
| 유해 작용 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DO8925000 |
| 운송 번호(UN) | UN1230 - class 3 - PG 2 - Methanol, solution |
| 독성 | LD50 orally in rats: 1.2 ml/kg (Woodart) |
| 관세 코드 | 29094990 |
| 위험 문구(R) | 22-36/37/38-63-62-41-37/38-20/21/22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 26-36-45-36/37/39 |
| 기존화학 물질 | KE-23219 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in anise (Pimpinella anisum L.), honey, Bourbon vanilla (Vanilla planifolia Andrews), Tahiti vanilla (Vanilla tahitensis Moore), Illicium verum and tomato.
일반 설명
Anisyl alcohol is a volatile aromatic compound mainly found in vanilla extracts and anise oil. It is used as a flavoring agent and fragrance ingredient.
제조 및 합성 방법
제조 방법
By reduction from anisic aldehyde