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아니스일 알코올

4-Methoxybenzyl alcohol

HCID 7738
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
105-13-5
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

4-METHOXYBENZYL ALCOHOL105-13-5(4-Methoxyphenyl)methanolAnise alcoholAnisyl alcoholp-Methoxybenzyl alcoholBenzenemethanol, 4-methoxy-4-MethoxybenzenemethanolBenzyl alcohol, p-methoxy-FEMA No. 2099DTXSID60443577N6XGV3U49
이름 더 보기
아니스일알코올아니스일알코올아니스알코올PMBOHFEMA 2099P-ANISIC ALCOHOLANISALKOHOLMETHOXYBENZYL ALCOHOL
NSC-2151para-methoxybenzyl alcoholDTXCID4024357RefChem:558133203-273-6NT090XT6TEp-Anisyl alcoholAnisic alcohol

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 물성보충 중

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

LogP1.10
Density · 2건

1.107-1.115

1.108 @25 °C

Solubility · 3건

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 · 3건

259.00 to 260.00 °C. @ 760.00 mm Hg

259 °C

259.1 °C @760 [mm Hg]

Melting Point · 2건

24 - 25 °C

25 °C

Vapor Pressure0.0038 [mmHg]
Refractive Index1.540-1.547
Physical Description · 4건

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 · 3건

1246.8;1270;1242;1242;1244;1244;1267;1249;1267

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

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 · 6건

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

화학 및 산업

약리 정보

Cellular LocationsCytoplasm;Extracellular

용도 및 제조

UsesUsed as a flavoring agent; [FDA] Used to make perfumes, fragrances, fine chemicals, pharmaceuticals, photo-chemicals, cosmetics, and personal care products; [ECHA REACH Registrations]
U.S. Production2023: 14,881 lb;2022: 4,960 lb;2021: 3,968 lb;2020: 67,956 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesNot Known or Reasonably Ascertainable
IFRA Fragrance Standards · 6건

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 · 3건

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

관련 반응

323건
반응 기록 만들기
HRID 15142 반응식
HRID 15142반응물로uspto-grants-2010_06
HRID 16967 반응식
HRID 16967반응물로uspto-grants-2010_06
HRID 20261 반응식
HRID 20261반응물로uspto-grants-2010_06
HRID 26450 반응식
HRID 26450반응물로uspto-grants-1979_04
HRID 26811 반응식
HRID 26811반응물로uspto-grants-1979_04
HRID 28180 반응식
HRID 28180반응물로uspto-grants-1980_09
HRID 36991 반응식
HRID 36991반응물로uspto-grants-1995_05
HRID 53608 반응식
HRID 53608반응물로uspto-grants-1997_04
1 / 41 페이지

화합물 노트

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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

Other Safety InformationIMAP assessments - Benzenemethanol, 4-methoxy-: Human health tier II assessment;IMAP assessments - Benzenemethanol, 4-methoxy-: Environment tier I assessment
Hazards Summary · 1건

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 · 2건

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) · 3건

4.0 [mg/m3]

44 [mg/m3]

260 [mg/m3]

독성 정보

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

규제 정보

Regulatory Information · 6건

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

Information on 1 consumer products that contain Anisyl alcohol in the following categories is provided:;• Auto Products

Use Classification · 5건

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 · 2건

All Other Basic Organic Chemical Manufacturing

Benzenemethanol, 4-methoxy-: ACTIVE

Restriction Limits in the Finished Product (%) · 6건

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

염화 제1철아니스알데히드Platinum

하류 제품

4-메톡시 벤질아세테이트부틸술파이드Benzene,1,1'-[oxybis(methylene)]bis[4-methoxy-NSC20748파라-아니스알데히드디메틸아세탈2,2-Dimethylsuccinic acidEthyl 4-methoxycinnamate1-(4-메톡시벤질)피페라진ANISYL FORMATEN-(4-METHOXYBENZYLIDENE)ANILINEH-베타,베타-다이메틸-L-CYS(PMEOBZL)-OH