Grundinformationen
- Standard-SMILES
COc1ccc(CO)cc1- InChIKey
MSHFRERJPWKJFX-UHFFFAOYSA-N- Summenformel
- C8H10O2
- Durchschnittliche Molmasse
- 138,16 g/mol
- Monoisotopische Masse
- 138,06807956
Namen und Bezeichner
- Bevorzugter Name
- 4-Methoxybenzyl alcohol
- IUPAC
- (4-methoxyphenyl)methanol
- Lokaler Name
- 4-Methoxybenzylalkohol
- Englischer Name
- 4-Methoxybenzyl alcohol
- Summenformel
- C8H10O2
- Molmasse
- 138.16
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,1
- Polarare Oberfläche (TPSA)
- 29,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 85
Experimentelle und physikochemische Eigenschaften
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
Physikochemische Eigenschaften
- Schmelzpunkt
- 22 · 22-25 °C (lit.)
- Siedepunkt
- 259 °C · 259 °C (lit.)
- Dichte
- 1.113 g/mL · 1.113 g/mL at 25 °C (lit.)
- Dampfdruck
- 0.24 · 0.24-0.53Pa at 25℃
- FEMA
- 2099 · 2099 | ANISYL ALCOHOL
- Brechungsindex
- 20 · n20/D 1.544(lit.)
- Flammpunkt
- 230 °F · 230 °F
- storage temp.
- -20 °C · -20°C
- Löslichkeit
- alcohol: freely soluble
- Aggregatzustand
- Liquid After Melting
- pka
- 14.43 · 14.43±0.10(Predicted)
- Wichte
- 1.108 · 1.108
- Farbe
- Clear colorless to yellow
- PH
- 6.3 · 6.3 (10g/l, H2O, 20℃)
- Geruch (Odor)
- 100 % · at 100.00 %. sweet powdery hawthorn lilac rose floral hyacinth
- Geruchsart
- powdery
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 0.9 · 0.9-7.3%(V)
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,665
- JECFA Number
- 871 · 871
- BRN
- 636654 · 636654
- Major Application
- cleaning productscosmeticsenvironmentalflavors and fragrancesfood and beveragespersonal care
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- 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 Datenbank
- 105 · 105-13-5(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzenemethanol, 4-methoxy-(105-13-5)
- EPA chemische Informationen
- 4 · 4-Methoxybenzenemethanol (105-13-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
4.0 [mg/m3]
44 [mg/m3]
260 [mg/m3]
Toxikologische Informationen
Regulatorische Informationen
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
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- hs_code
- 29094990
- RTECS-Nr.
- DO8925000
- risk_code
- 22-36/37/38-63-62-41-37/38-20/21/22
- Toxizität
- LD50 orally in rats: 1.2 ml/kg (Woodart)
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-45-36/37/39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
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)]
Anwendungen
OccurrenceReported found in anise (Pimpinella anisum L.), honey, Bourbon vanilla (Vanilla planifolia Andrews), Tahiti vanilla (Vanilla tahitensis Moore), Illicium verum and tomato.
Darstellung
synthetischeBy reduction from anisic aldehyde
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Zugehörige Reaktionen
Verknüpfte Notizen
Wird geladen…