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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 85
実験および物理化学的性質
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
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.)
- 闪点
- 230 °F · 230 °F
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- アルコール: 溶けやすい
- 外見
- 融解後の液体
- 酸解離定数(Pka)
- 14.43 · 14.43±0.10(Predicted)
- 比重
- 1.108 · 1.108
- 色
- 無色透明~黄色
- PH
- 6.3 · 6.3 (10g/l, H2O, 20℃)
- 臭い (Odor)
- 100 %で。甘いパウダリー · 100.00%で。甘いパウダリー サンザシ ライラック ローズ フローラル ヒヤシンス
- においのタイプ
- パウダリー
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 0.9 · 0.9-7.3%(V)
- 水溶解度
- 不溶性
- Merck
- 14 · 14,665
- JECFA Number
- 871 · 871
- BRN
- 636654 · 636654
- 主な用途
- 洗浄剤化粧品環境フレーバーそして香料食品および飲料パーソナルケア
- 化粧品成分の機能
- 香料
- 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℃
- CAS データベース
- 105 · 105-13-5(CAS DataBase Reference)
- NISTの化学物質情報
- 4 · Benzenemethanol, 4-methoxy-(105-13-5)
- EPAの化学物質情報
- 4 · 4-Methoxybenzenemethanol (105-13-5)
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
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
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
安全と保護具
Protective Action Criteria (PAC)
4.0 [mg/m3]
44 [mg/m3]
260 [mg/m3]
毒性情報
法規制情報
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
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
- risk_code
- 22-36/37/38-63-62-41-37/38-20/21/22
- 化審法
- (3)-1054
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-45-36/37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
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)]
応用分野
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
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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。
関連反応
関連ノート
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