compound introduction
4-甲氧基苯甲酸是甲氧基苯甲酸，在 C-4 位被甲氧基取代。它具有植物代谢物的作用。它与苯甲酸功能相关。它是 4-甲氧基苯甲酸盐的共轭酸。
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4-methoxybenzoic acid
Dangerous GoodsCAS number：100-09-4 molecular formula：C8H8O3
overview
Specs
| Chinese alias | 4-甲氧基苯甲酸;对茴香酸 | ||
| English alias | BCP29617 | 4-METHOXYBENZOIC ACID [FHFI] | p-anisate | STR02874 | 4-(methoxy)benzoic acid | P-ANISIC ACID [INCI] | PS-3382 | 4-(methyloxy)benzoic acid | ANISIC ACID, PARA | BDBM243072 | Draconic acid | AB2885 | NSC32742 | NSC-32742 | 4-METHOXYBENZOIC ACID | ||
| CAS number | 100-09-4 | molecular formula | C8H8O3 |
| molecular weight | 152.15 | Exact mass | ≥98% |
| PSA | 46.5 | logp | 2 |
numbering system
| CAS | 100-09-4 |
| UNII | 4SB6Y7DMM3 |
| RXCUI | 1426595 |
| HMDB ID | HMDB0001101 |
| KEGG ID | C02519 |
| ChEBI ID | 40813 |
| Wikidata | Q4566032 |
| ChEMBL ID | CHEMBL21932 |
| Wikipedia | P-Anisic_acid |
| NSC Number | NSC Number: NSC7926 |
| AIDS Number | 018080 |
| DrugBank ID | DB02795 |
| FEMA Number | 3945 |
| PubChem CID | 7478 |
| Related CAS | 73424-02-9 (copper+2) |
| JECFA Number | 883 |
| MetaboLights | MTBLC40813 |
| Nikkaji Number | J3.229H |
| DSSTox Substance ID | DTXSID4059205 |
| Metabolomics Workbench ID | 37601 |
| European Community (EC) Number | 215-618-8 |
| PubChem Reference Collection SID | 482025073 |
| MEP ID | _25Q1B3APW |
physicochemical properties
| LogP | 1.96 |
| XLogP3 | 2 |
| Complexity | 136 |
| Exact Mass | 152.047344113 |
| Solubility | freely soluble (in ethanol) |
| Boiling Point | 276.5 °C |
| Formal Charge | 0 |
| Melting Point | 185 °C |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Vapor Pressure | 0.0015 [mmHg] |
| Chemical Classes | Benzoic Acids |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 11 |
| Molecular Weight | 152.15 |
| Monoisotopic Mass | 152.047344113 |
| Isotope Atom Count | 0 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | white crystals with practically no odour |
| Rotatable Bond Count | 2 |
| Ionization Efficiency | Reference: DOI:10.1007/s13361-017-1626-y |
| Dissociation Constants | iupacpka |
| Kovats Retention Index | Semi-standard non-polar: 1453 |
| Hydrogen Bond Donor Count | 1 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Topological Polar Surface Area | 46.5 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Hazards Summary：
Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information：
Chemical Assessment: IMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment
Hazard Classes and Categories：
STOT SE 3 (17.5%)
Production methods and uses
purpose
Uses：
Sources/Uses: Used as flavoring agent or adjuvant; [FDA]
Household Products：
Household & Commercial/Institutional Products: • Personal Care
Use Classification：
Cosmetics -> Masking
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
100-09-4 | 4-Methoxybenzoic acid.pdf
