기본 정보
- 표준 SMILES
COc1ccc(CO)cc1- InChIKey
MSHFRERJPWKJFX-UHFFFAOYSA-N- 분자식
- C8H10O2
- 평균 분자량
- 138.16 g/mol
- 단동위원소 질량
- 138.06807956
이름 및 식별자
- 우선 이름
- 4-Methoxybenzyl alcohol
- IUPAC
- (4-methoxyphenyl)methanol
- 현지명
- 아니스일 알코올
- 영어명
- 4-Methoxybenzyl alcohol
- 분자식
- C8H10O2
- 분자량
- 138.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
105-13-5、1331-81-3- PubChem CID
- 7738
- DTXSID
DTXSID6044357- ChEMBL
CHEMBL294431- ChEBI
CHEBI:193647- UNII
- 7N6XGV3U49
- EC Number
- 203-273-6
- Nikkaji
- J4.028B
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 85
실험 및 물리화학적 성질
Density
1.107-1.115
1.108 @25 °C
Solubility
2 mg/mL at 20 °C
insoluble in water; poorly soluble in glycols, glycerol; soluble in organic solvents, oils
miscible above 20� (in ethanol)
Boiling Point
259.00 to 260.00 °C. @ 760.00 mm Hg
259 °C
259.1 °C @760 [mm Hg]
Melting Point
24 - 25 °C
25 °C
Physical Description
Liquid
Liquid; mp = 24-25 deg C; [Merck Index] White liquid or low-melting solid; mp = 22-25 deg C; [Alfa Aesar MSDS]
Solid
colourless to slightly yellow liquid or opaque crystalline mass with a mild, sweet, floral odour
Kovats Retention Index
1246.8;1270;1242;1242;1244;1244;1267;1249;1267
1273;1279;1278;1295;1277;1279;1279;1279;1282;1303;1304;1304;1307;1308;1312;1284;1290;1290;1295;1275
2290;2268;2305;2302
물리화학적 성질
- 녹는점
- 22 · 22-25 °C (lit.)
- 끓는 점
- 259 °C · 259 °C (lit.)
- 밀도
- 1.113 g/mL · 1.113 g/mL at 25 °C (lit.)
- 증기압
- 0.24 · 0.24-0.53Pa at 25℃
- FEMA
- 2099 · 2099 | ANISYL ALCOHOL
- 굴절률
- 20 · n20/D 1.544(lit.)
- 인화점
- 230 °F · 230 °F
- 저장 조건
- -20 °C · -20°C
- 용해도
- 알코올: 자유롭게 용해됨
- 물리적 상태
- 녹은 후에 액체
- 산도 계수 (pKa)
- 14.43 · 14.43±0.10(Predicted)
- Specific Gravity
- 1.108 · 1.108
- 색상
- 무색~황색으로 투명함
- 수소이온지수(pH)
- 6.3 · 6.3 (10g/l, H2O, 20℃)
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 가루 같은 산사나무 라일락 장미 꽃무늬 히아신스
- 냄새 유형
- 가루 같은
- 생물학적 소스
- synthetic
- 폭발한계
- 0.9 · 0.9-7.3%(V)
- 수용성
- 불용성
- Merck
- 14 · 14,665
- JECFA Number
- 871 · 871
- BRN
- 636654 · 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
- -0.08 · -0.08-1.05 at 24-27℃
- NIST
- 4 · Benzenemethanol, 4-methoxy-(105-13-5)
- EPA
- 4 · 4-Methoxybenzenemethanol (105-13-5)
화학적 성질
CLEAR COLOURLESS TO YELLOWISH LIQUID AFTER MELTING
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (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.
유해성 정보
Regulatory Information
Chemical: Benzenemethanol, 4-methoxy-
Hazard Traits - Fragrance Allergen;Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens;Report - 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/16802;Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12125
4-Methoxybenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A moderate skin irritant; Oral 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 injury; Harmful by ingestion; [ECHA REACH Registrations] A skin and strong eye irritant; Toxic 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 4;Eye irritation - category 2A;Skin sensitisation - category 1
안전 및 보호
Protective Action Criteria (PAC)
4.0 [mg/m3]
44 [mg/m3]
260 [mg/m3]
독성 정보
규제 정보
Regulatory Information
Chemical: Benzenemethanol, 4-methoxy-
Hazard Traits - Fragrance Allergen;Authoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance Allergens;Report - 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/16802;Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12125
4-Methoxybenzyl alcohol: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DO8925000
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- 독성
- LD50 orally in rats: 1.2 ml/kg (Woodart)
- HS 번호
- 29094990
- risk_code
- 22-36/37/38-63-62-41-37/38-20/21/22
- hazard_code
- Xn,Xi
- safety_code
- 26-36-45-36/37/39
- 기존화학 물질
- KE-23219
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
IFRA Fragrance Standards
Anisyl alcohol
Anisalcohol; Anise alcohol; Anisic alcohol; Benzyl alcohol, p-methoxy; p-Methoxybenzyl alcohol
IFRA_STD_006.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household Products
Cosmetics product ingredient: 4-Methoxybenzyl alcohol (ANISE ALCOHOL);Anise alcohol is a fragrance allergen. Fragrance allergens are hazardous only to individuals who suffer from fragrance allergies. The Cosmetic Fragrance and Flavor Ingredient Right to Know Act of 2020 requires fragrance allergens included in Annex III of the EU Cosmetics Regulation No. 1223/2009 be reported to the California Department of Public Health. Fragrance allergens are only required to be reported 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).;For more information, you can visit the fragrance allergens webpage on the California Safe Cosmetics Program website:;https://www.cdph.ca.gov/Programs/CCDPHP/DEODC/OHB/CSCP/Pages/FragranceAllergens.aspx;Product count: 1313
Information on 44 consumer products that contain Anisyl alcohol in the following categories is provided:;• Auto Products;• Commercial / Institutional;• Inside the Home;• Personal Care
Information on 1 consumer products that contain Anisyl alcohol in the following categories is provided:;• Auto Products
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenemethanol, 4-methoxy-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0028 [Products applied to the lips]
0.039 [Products applied to the axillae]
0.025 [Products applied to the face/body using fingertips]
0.21 [Products related to fine fragrances]
0.041 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.0055 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
출처Reported found in anise (Pimpinella anisum L.), honey, Bourbon vanilla (Vanilla planifolia Andrews), Tahiti vanilla (Vanilla tahitensis Moore), Illicium verum and tomato.
일반 설명Anisyl 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 방법
By reduction from anisic aldehyde
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
관련 반응
연결된 노트
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