4-(3,4-Dimethoxyphenyl)butanoic acid
Basic information
- CAS
13575-74-1- Standard SMILES
COc1ccc(CCCC(=O)O)cc1OC- InChIKey
IDQKCIAJGRMMNC-UHFFFAOYSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Names & identifiers
- Preferred name
- 4-(3,4-Dimethoxyphenyl)butanoic acid
- IUPAC
- 4-(3,4-dimethoxyphenyl)butanoic acid
- English name
- 4-(3,4-Dimethoxyphenyl)butyric acid
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
4-(3,4-Dimethoxyphenyl)butanoic acidRefChem:512868681-141-013575-74-14-(3,4-Dimethoxyphenyl)butyric acidMFCD001341014-(3,4-dimethoxyphenyl)-butyric acidBenzenebutanoic acid, 3,4-dimethoxy-NSC286140SCHEMBL503571DTXSID80314571SBB057786
Show more names
LABOTEST-BB LT004529523,4-DiMethoxybenzenebutanoic Acid4-(3,4-Dimethoxyphenyl)butyric acid 99%
AKOS009159227NSC-2861404-(3,4-dimethoxy-phenyl)-butyric acid4-(3,4-dimethyloxyphenyl)butanoic acid4-(3,4-Dimethoxyphenyl)butanoic acid #4-Phenylbutyric acid, 4',5'-dimethoxy-NS-02775SY211565
Database identifiers
- CAS
13575-74-1- PubChem CID
- 323675
- DTXSID
DTXSID80314571- EC Number
- 681-141-0
- Nikkaji
- J469.843F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 217
Physicochemical properties
- Melting point
- 62 · 62-63 °C(lit.)
- Boiling point
- 210 °C6 · 210 °C6 mm Hg(lit.)
- Density
- 1.1697 · 1.1697 (rough estimate)
- refractive index
- 1.513 · 1.5130 (estimate)
- Flash point
- 210 °C/6mm · 210°C/6mm
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.74 · 4.74±0.10(Predicted)
- form
- powder
- Appearance
- White to off-white Solid
- InChI
- 1S/C12H16O4/c1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
- InChIKey
- IDQKCIAJGRMMNC-UHFFFAOYSA-N
- SMILES
- COc1ccc(CCCC(O)=O)cc1OC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses4-(3,4-Dimethoxyphenyl)butyric acid may be used in chemical synthesis studies.
Uses4-(2,3-Dimethoxyphenyl)butanoic acid is a butyrate analogue with effects on apoptosis, proliferation and histone deacetylase (HDAC) activity in HT-29 colorectal cancer cells.
Upstream & downstream products
Downstream products
Related reactions
14 records
Compound notes
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