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4-Methoxybenzylalkohol

4-Methoxybenzyl alcohol

HCID 7738
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Grundinformationen

CAS
105-13-5
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

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

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 StruktureigenschaftenWird ergänzt

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

LogP1.10
Density · 2 Einträge

1.107-1.115

1.108 @25 °C

Solubility · 3 Einträge

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 Einträge

259.00 to 260.00 °C. @ 760.00 mm Hg

259 °C

259.1 °C @760 [mm Hg]

Melting Point · 2 Einträge

24 - 25 °C

25 °C

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

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

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 6 Einträge

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

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm;Extracellular

Verwendung und Herstellung

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 Einträge

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 Einträge

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

Zugehörige Reaktionen

323
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 15142
HRID 15142als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 16967
HRID 16967als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 20261
HRID 20261als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 26450
HRID 26450als Eduktuspto-grants-1979_04
Reaktionsgleichung von HRID 26811
HRID 26811als Eduktuspto-grants-1979_04
Reaktionsgleichung von HRID 28180
HRID 28180als Eduktuspto-grants-1980_09
Reaktionsgleichung von HRID 36991
HRID 36991als Eduktuspto-grants-1995_05
Reaktionsgleichung von HRID 53608
HRID 53608als Eduktuspto-grants-1997_04
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Kovats Retention Index · 3 Einträge

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)

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 Eintrag

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 Einträge

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) · 3 Einträge

4.0 [mg/m3]

44 [mg/m3]

260 [mg/m3]

Toxikologische Informationen

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

Regulatorische Informationen

Regulatory Information · 6 Einträge

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

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 · 5 Einträge

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 · 2 Einträge

All Other Basic Organic Chemical Manufacturing

Benzenemethanol, 4-methoxy-: ACTIVE

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

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

EisendichloridAnisaldehydPlatinum

Nachgelagerte Produkte

p-MethoxybenzylacetatDibutylsulfidBenzene,1,1'-[oxybis(methylene)]bis[4-methoxy-NSC20748p-(Dimethoxymethyl)anisol2,2-DimethylbernsteinsureEthyl 4-methoxycinnamate1-(4-METHOXYBENZYL)PIPERAZINEAnisylformiatN-(4-Methoxybenzyliden)anilinH-BETA,BETA-DIMETHYL-L-CYS(PMEOBZL)-OH