Basic information
- CAS
104-93-8- Standard SMILES
COc1ccc(C)cc1- InChIKey
CHLICZRVGGXEOD-UHFFFAOYSA-N- Molecular formula
- C8H10O
- Average molar mass
- 122.16 g/mol
- Monoisotopic mass
- 122.07316494
Names & identifiers
- Preferred name
- 4-Methylanisole
- IUPAC
- 1-methoxy-4-methylbenzene
- English name
- 4-Methylanisole
- Molecular formula
- C8H10O
- Molecular weight
- 122.16
Names & synonyms
4-Methylanisole1-METHOXY-4-METHYLBENZENE104-93-84-MethoxytolueneBenzene, 1-methoxy-4-methyl-p-Cresol methyl etherp-methyl anisoleAnisole, p-methyl-Methyl p-tolyl ether4-Methyl anisoleMethyl p-cresolp-Tolyl methyl ether
Show more names
MSOPARA CRESYL METHYL ETHERP-CRESYL METHYL ETHERP-METHYLANISOLEFEMA 2681P-METHOXYTOLUENEBenzene,1-methoxy-4-methyl-
para-MethylanisoleMethyl p-cresyl ether4-Methyl-1-methoxybenzene4-Methylphenol methyl etherMethyl-para-cresolpara-Methoxytoluenepara-Cresyl methyl etherToluene, 4-methoxy-
Database identifiers
- CAS
104-93-8- PubChem CID
- 7731
- DTXSID
DTXSID9026710- ChEMBL
CHEMBL154155- ChEBI
CHEBI:89728- UNII
- 10FAI0OR9W
- EC Number
- 203-253-7
- Nikkaji
- J10.114A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 72
Physicochemical properties
- Melting point
- -32 °C · -32°C
- Boiling point
- 174 °C · 174 °C(lit.)
- Density
- 0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
- vapor pressure
- 5.25 mm · 5.25 mm Hg ( 50 °C)
- refractive index
- 20 · n20/D 1.511(lit.)
- FEMA
- 2681 · 2681 | P-METHYLANISOLE
- FLAVIS Number
- 4.015 · 04.015 | 1-Methoxy-4-methylbenzene
- Flash point
- 128 °F · 128 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Soluble), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Odor
- 1 % · at 1.00 % in dipropylene glycol. naphthyl cresol ylang powdery nutty
- Odor Type
- naphthyl
- biological source
- synthetic
- explosive limit
- 1.1 · 1.1-8.3%(V)
- Odor Threshold
- 0.0012 ppm · 0.0012ppm
- Water Solubility
- slightly soluble
- λmax
- 279 nm · 279nm(MeOH)(lit.)
- JECFA Number
- 1243 · 1243
- BRN
- 1237336 · 1237336
- Henry's Law Constant
- 2.1 · 2.1×10-3 mol/(m3Pa) at 25℃, HSDB (2015)
- Dielectric constant
- 4.03 · 4.0300000000000002
- Stability
- Stable. Incompatible with strong oxidizing agents. Combustible.
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
- InChIKey
- CHLICZRVGGXEOD-UHFFFAOYSA-N
- SMILES
- COc1ccc(C)cc1
- LogP
- 2.74 · 2.74-2.8 at 25-35℃
- CAS DataBase Reference
- 104 · 104-93-8(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- P-METHYLANISOLE
- FDA UNII
- 10 FAI0OR9W · 10FAI0OR9W
- NIST Chemistry Reference
- 1 · Benzene, 1-methoxy-4-methyl-(104-93-8)
- EPA Substance Registry System
- p-Methylanisole (104-93-8)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302-H315-H361-H412
- Precautionary statements
- 202 · P202-P210-P273-P301+P312-P303+P361+P353-P308+P313
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-38-10-52/53-63
- Safety Statements
- 36 · 36/37-16-61
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 1 · 1
- RTECS
- 8780000 · BZ8780000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29093090 · 29093090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3Repr. 2Skin Irrit. 2
- Hazardous Substances Data
- 104 · 104-93-8(Hazardous Substances Data)
- Toxicity
- 50 in · The acute oral LD50 in rats was reported as 1.92 (1.51-2.45) g/kg (Hart, 1971). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Hart, 1971).
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- BZ8780000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29093090
- Toxicity
- The acute oral LD50 in rats was reported as 1.92 (1.51-2.45) g/kg (Hart, 1971). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Hart, 1971).
- risk_code
- 22-38-10-52/53-63
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 36/37-16-61
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302-H315-H361-H412
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3Repr. 2Skin Irrit. 2
- Precautionary statements
- P202-P210-P273-P301+P312-P303+P361+P353-P308+P313
- Hazardous Substances Data
- 104-93-8(Hazardous Substances Data)
Chemistry & industry
Applications
Descriptionp-Methylanisole has a pungent odor suggestive of ylang-ylang. May be prepared by methylation of p-cresol.
OccurrenceReported found in the oils of ylang-ylang, cananga and flowers of Mimusops elengi L. Also reported found in tomato, blue and Camembert cheese, starfruit, buckwheat, rooibus tea (Aspalathus linearis) and tapereba (Spondias lutea).
Uses4-Methylanisole was used to prepare 5-methoxy-1,8-dimethyltetralin. It was also used as the solubilizate molecule to study the site of incorporation of solubilizates in sodium dodecyl sulfate (SDS) micellar systems.
Uses4-Methylanisole may be used as an analytical standard for the determination of the analyte in Malus taxa flowers, coffee brews, aqueous matrices, food products, and Ficus semicordata by various chromatography techniques.
UsesPerfumery, flavoring.
General Description4-Methylanisole is an odorant benzenoid belonging to the group of volatile organic compounds (VOCs). It can contribute to the floral scent of the plants. 4-Methylanisole is typically a lignin-derived bio-oil that is also a major ingredient of certain food products.
Preparation methods
PreparationBy methylation of p-cresol.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 1-Methoxy-4-methylbenzene is a member of methoxybenzenes.
Related reactions
84 records
Compound notes
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