p-アニシルアルコール

4-Methoxybenzyl alcohol

HCID 7738CAS 105-13-5

基本情報

標準SMILES
COc1ccc(CO)cc1
InChIKey
MSHFRERJPWKJFX-UHFFFAOYSA-N
分子式
C8H10O2
平均分子量
138.16 g/mol
単同位体質量
138.06807956

名称と識別子

優先名称
4-Methoxybenzyl alcohol
IUPAC
(4-methoxyphenyl)methanol
現地名
p-アニシルアルコール
英語名
4-Methoxybenzyl alcohol
分子式
C8H10O2
分子量
138.16

名称と別名

4-METHOXYBENZYL ALCOHOL105-13-5(4-Methoxyphenyl)methanolAnise alcoholAnisyl alcoholp-Methoxybenzyl alcoholBenzenemethanol, 4-methoxy-4-MethoxybenzenemethanolBenzyl alcohol, p-methoxy-FEMA No. 2099DTXSID60443577N6XGV3U49
名称をさらに表示
4-メトキシベンジルアルコールp-メトキシベンジルアルコール(4-メトキシフェニル)メタノール4-アニシルアルコール4-メトキシベンゼンメタノールアニシルアルコールアニスアルコールp-アニソールアルコール1-メトキシ-4-(ヒドロキシメチル)ベンゼン4-メトキシベンゼン-1-メタノール4-メトキシフェニルメタノールpメトキシベンジルアルコールP-アニスアルコールアニシルアルコール(アニスアルコール)P‐アニシルアルコール4-アニスアルコールアニシルアルコール, 1000 µg/mL in Ethanolp-アニシルアルコールアニシルアルコール標準品メトキシベンジル-4 アルコール標準品PMBOHFEMA 2099P-ANISIC ALCOHOLANISALKOHOLMETHOXYBENZYL ALCOHOL
NSC-2151para-methoxybenzyl alcoholDTXCID4024357RefChem:558133203-273-6NT090XT6TEp-Anisyl alcoholAnisic alcohol

データベース識別子

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

物性

構造計算による物性

XLogP
1.1
極性表面積
29.5 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
10

実験および物理化学的性質

LogP1.10
Density · 2 件

1.107-1.115

1.108 @25 °C

Solubility · 3 件

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 · 3 件

259.00 to 260.00 °C. @ 760.00 mm Hg

259 °C

259.1 °C @760 [mm Hg]

Melting Point · 2 件

24 - 25 °C

25 °C

Vapor Pressure0.0038 [mmHg]

物理化学的性質

融点
22 · 22-25 °C (lit.)
沸点
259 °C · 259 °C (lit.)
比重(密度)
1.113 g/mL · 1.113 g/mL at 25 °C (lit.)
蒸気圧
0.24 · 0.24-0.53Pa at 25℃
FEMA
2099 · 2099 | ANISYL ALCOHOL
屈折率
20 · n20/D 1.544(lit.)

化学的性質

化学的特性CLEAR COLOURLESS TO YELLOWISH LIQUID AFTER MELTING

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

Regulatory Information · 6 件

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

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

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 · 2 件

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

安全と保護具

Protective Action Criteria (PAC) · 3 件

4.0 [mg/m3]

44 [mg/m3]

260 [mg/m3]

毒性情報

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

法規制情報

Regulatory Information · 6 件

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

安全データ

wgk
1
tsca
TSCA listed
rtecs
DO8925000
ridadr
UN1230 - class 3 - PG 2 - Methanol, solution
毒性
LD50 orally in rats: 1.2 ml/kg (Woodart)
hs_code
29094990

化学と産業

薬理情報

Cellular LocationsCytoplasm;Extracellular

用途と製造

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 · 6 件

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 · 3 件

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

応用分野 · 4 件

解説4-methoxybenzyl alcohol.C8H10O2(138.17).p-アニシルアルコールは,タヒチ産バニラ中に存在するが,アニスアルデヒドを接触法,そのほかの方法により還元して合成される.甘い香りをもつ液体.融点25 ℃,沸点259 ℃.d15151.113.n20D1.5442.λmax 277,275,282 nm(log ε 4.03,3.11,3.14).香料,保留剤に用いられる.森北出版「化学辞典(第2版)

用途有機合成原料。香料、香料保留剤。

天然物の起源Reported found in anise (Pimpinella anisum L.), honey, Bourbon vanilla (Vanilla planifolia Andrews), Tahiti vanilla (Vanilla tahitensis Moore), Illicium verum and tomato.

一般的な説明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.

調製方法

製造方法By reduction from anisic aldehyde

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補足説明

定義本品は、次の化学式で表される環式アルコールである。

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