2,4-Dimethoxy-6-methylbenzoic acid
Basic information
- CAS
3686-57-5- Standard SMILES
COc1cc(C)c(C(=O)O)c(OC)c1- InChIKey
FRBJDEWCBGUODU-UHFFFAOYSA-N- Molecular formula
- C10H12O4
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.07355886
Names & identifiers
- Preferred name
- 2,4-Dimethoxy-6-methylbenzoic acid
- IUPAC
- 2,4-dimethoxy-6-methylbenzoic acid
- English name
- 2,4-Dimethoxy-6-methylbenzoic acid
- Molecular formula
- C10H12O4
- Molecular weight
- 196.2
Names & synonyms
2,4-Dimethoxy-6-methylbenzoic acid3686-57-5O,O-Dimethylorsellinic acido-Toluic acid, 4,6-dimethoxy-Benzoic acid, 2,4-dimethoxy-6-methyl-DTXSID10345818RefChem:82474DTXCID10296891625-228-3FRBJDEWCBGUODU-UHFFFAOYSA-NMFCD002290462,4-Dimethoxy-6-methyl-benzoic acid
Show more names
ic acidRARECHEM AL BE 09412-Methyl-4,6-dimethoxybenzoic acidOxiraneacetic Acid Phenylmethyl Ester2,4-Dimethoxy-6-methylbenzoic acid 97%O,O-Dimethylorsellinic acid, Orsellinic acid dimethyl ether
2,4-Dimethoxy-6-methylbenzoicacidOrsellinic acid dimethyletherSCHEMBL3117612-methyl-4,6-dimethoxy benzoic acidAKOS000349075FD679062,4-Dimethoxy-6-methylbenzoic acid, 97%DB-069456
Database identifiers
- CAS
3686-57-5- PubChem CID
- 607287
- DTXSID
DTXSID10345818- EC Number
- 625-228-3
- Nikkaji
- J117.529G
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 204
Physicochemical properties
- Melting point
- 141 · 141-145 °C
- Boiling point
- 332.3 · 332.3±37.0 °C(Predicted)
- Density
- 1.18 · 1.180±0.06 g/cm3(Predicted)
- pka
- 4.16 · 4.16±0.37(Predicted)
- InChI
- 1S/C10H12O4/c1-6-4-7(13-2)5-8(14-3)9(6)10(11)12/h4-5H,1-3H3,(H,11,12)
- InChIKey
- FRBJDEWCBGUODU-UHFFFAOYSA-N
- SMILES
- COc1cc(C)c(C(O)=O)c(OC)c1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
5 records
Compound notes
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