3,4,5-Trimethoxyhydrocinnamic acid
Basic information
- CAS
25173-72-2- Standard SMILES
COc1cc(CCC(=O)O)cc(OC)c1OC- InChIKey
ZCYXGVJUZBKJAI-UHFFFAOYSA-N- Molecular formula
- C12H16O5
- Average molar mass
- 240.25 g/mol
- Monoisotopic mass
- 240.09977361
Overview
3,4,5-trimethoxydihydrocinnamic acid is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It is functionally related to a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxyhydrocinnamic acid
- IUPAC
- 3-(3,4,5-trimethoxyphenyl)propanoic acid
- English name
- 3-(3,4,5-Trimethoxyphenyl)propionic acid
- Molecular formula
- C12H16O5
- Molecular weight
- 240.25
Names & synonyms
25173-72-2Benzenepropanoic acid, 3,4,5-trimethoxy-3,4,5-Trimethoxyhydrocinnamic acidEINECS 246-706-4NSC 169988AI3-38431DTXSID60179842RefChem:485775DTXCID20102333246-706-4InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,143-(3,4,5-Trimethoxyphenyl)propanoic acid
Show more names
AKOS BBS-00006959TIMTEC-BB SBB000794LABOTEST-BB LT002331715-Trimethoxyphenyl)propanoic acid3-(3,4,5-trimethoxyphenyl)propanoate3,4,5-Trimethoxybenzenepropanoic acid
3-(3,4,5-Trimethoxyphenyl)propionic acid3,4,5-trimethoxydihydrocinnamic acidMFCD00002775Maybridge1_0059583,4,5-Trimethoxyphenylpropionic acidCCG-522693,4,5-trimethoxy-benzenepropanoic acidEN300-17346
Database identifiers
- CAS
25173-72-2
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 65 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
Melting Point102 - 103 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 100 · 100-104 °C (lit.)
- Boiling point
- 373 ℃ · 373℃
- Density
- 1.169 · 1.169
- refractive index
- 1.514 · 1.5140 (estimate)
- Flash point
- 140 ℃ · 140℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- form
- Crystalline Powder
- pka
- 4.7 · 4.70±0.10(Predicted)
- color
- White to almost white
- BRN
- 1471912 · 1471912
- InChI
- InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
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 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2918990090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses3-(3,4,5-Trimethoxyphenyl)propanoic acid is found in herbs and spices. 3-(3,4,5-Trimethoxyphenyl)propanoic acid is a constituent of Piper longum (long pepper) and Piper retrofractum (Javanese long pepper).
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position.
Related reactions
35 records
Compound notes
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