Grundinformationen
- Standard-SMILES
COc1ccc(C(=O)O)cc1- InChIKey
ZEYHEAKUIGZSGI-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734412
Überblick
4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Methoxybenzoic Acid
- IUPAC
- 4-methoxybenzoic acid
- Lokaler Name
- p-Anissure
- Englischer Name
- 4-Methoxybenzoic acid
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
4-METHOXYBENZOIC ACIDp-Anisic acid100-09-4p-Methoxybenzoic acidDraconic acidBenzoic acid, 4-methoxy-4-Anisic acidANISIC ACID, PARApara-anisic acid4SB6Y7DMM3NSC-32742DTXSID4059205
Weitere Namen anzeigen
p-Anisic acid (4-Methoxybenzoic acid)FEMA 3945Anisic4-Methoxybenzoic
FEMA NO. 3945CHEBI:40813RefChem:44617DTXCID0032445202-818-5ANISIC ACID1335-08-6MFCD00002542
Datenbank-Bezeichner
- CAS
100-09-4、1335-08-6- PubChem CID
- 7478
- DTXSID
DTXSID4059205- ChEMBL
CHEMBL21932- ChEBI
CHEBI:40813- UNII
- 4SB6Y7DMM3
- EC Number
- 202-818-5、215-618-8
- Nikkaji
- J3.229H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsMasking
SpringerMaterials PropertiesBoiling point
LogP1.96
Food Additives
FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
0.53 mg/mL at 37 °C
soluble in boiling water, organic solvents
freely soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Boiling Point275-280 °C
Melting Point185 °C
Vapor Pressure0.0015 [mmHg]
Physikochemische Eigenschaften
- Schmelzpunkt
- 182 · 182-185 °C(lit.)
- Siedepunkt
- 275 °C · 275 °C
- Dichte
- 1.385 · 1.385
- Dampfdruck
- 0.001 Pa · 0.001Pa at 25℃
- Brechungsindex
- 1.571 · 1.571-1.576
- FEMA
- 3945 · 3945 | 4-METHOXYBENZOIC ACID
- Flammpunkt
- 185 °C · 185 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 2 O: · H2O: soluble2500 parts
- Aggregatzustand
- Powder
- pka
- 4.5 · 4.50(at 25℃)
- Farbe
- White to slightly gray-beige
- PH
- 3 · 3-4 (0.3g/l, H2O, 20℃)
- Geruch (Odor)
- 10 % · at 10.00 % in dipropylene glycol. faint putrid sweet cadaverous
- Geruchsart
- animal
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 20 °C · Soluble in water at 20°C 0.3g/L. Soluble in alcohol, ethyl acetate and ether.
- Merck
- 14 · 14,666
- JECFA Number
- 883 · 883
- BRN
- 508910 · 508910
- Henry's Law Constant
- 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- Major Application
- food and beveragespharmaceutical
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCE
- InChI
- 1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- ZEYHEAKUIGZSGI-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)C(O)=O
- LogP
- 1.96 · 1.96
- CAS Datenbank
- 100 · 100-09-4(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzoic acid, 4-methoxy-(100-09-4)
- EPA chemische Informationen
- 4 · Benzoic acid, 4-methoxy- (100-09-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 57% (172 of 302) of all reports.
Warning
H302 (38.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 302 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-
Chemical: Benzoic acid, methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24279
Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
IMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (38.4%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29189090
- RTECS-Nr.
- BZ4395000
- risk_code
- 36/37/38-22
- Toxizität
- LD50 orally in Rabbit: > 5000 mg/kg
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-24/25
- Speicherklasse
- 13 - Non Combustible Solids
- Selbstentzündungstemperatur
- 185 °C
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Household ProductsInformation on 14 consumer products that contain p-Anisic acid in the following categories is provided:
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, 4-methoxy-: ACTIVE
Anwendungen
BeschreibungP-Anisic acid, also known as 4-Methoxybenzoic acid or draconic acid, is an organic acid that has a sweet flavor. It is one of the isomers of anisic acid, including m-anisic acid and o-anisic acid. The term "anisic acid" often refers to this form specifically. P-anisic acid is produced through the oxidation of p-cresyl-methyl ether.
Verwenden4-Methoxybenzoic acid (p-Anisic acid) is used in oxidation and reduction of cytochrome c in solution through different self-assembled monolayers on gold electrodes using cyclic voltammetry. p-Anisic acid has antiseptic properties. It is also used as an intermediate in the preparation of more complex organic compounds.
Darstellung
synthetischeTo obtain 4-Methoxybenzoic acid, the mole ratio of cobalt and manganese is modified and p-methoxy toluene is reacted with oxygen or an oxygen-containing gas in the presence of acetic acid. The following is the experimental procedure:1. Using n-hexyl bromide, tri (n-hexyl) amine, para-methoxy toluene with cobalt chloride hexahydrate in about 9h;2. By a catalytic oxidation process using p-methoxy toluene and propionic acid over a catalyst comprising of CoBr2.6H2O and MnBr2.4H2O with a reaction time of 20h;3. Through changing the mole ratio of cobalt and manganese, using p-methoxy toluene with oxygen or oxygen containing gas in the presence of acetic acid to obtain the product.
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Ergänzende Hinweise
DefinitionChEBI: 4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
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