Basic information
- CAS
2316-26-9- Standard SMILES
COc1ccc(C=CC(=O)O)cc1OC- InChIKey
HJBWJAPEBGSQPR-UHFFFAOYSA-N- Molecular formula
- C11H12O4
- Average molar mass
- 208.21 g/mol
- Monoisotopic mass
- 208.07355886
Overview
3-(3,4-dimethoxyphenyl)prop-2-enoic acid is a hydroxycinnamic acid.
Names & identifiers
- Preferred name
- 3',4'-Dimethoxycinnamic acid
- IUPAC
- 3-(3,4-dimethoxyphenyl)prop-2-enoic acid
- English name
- 3,4-Dimethoxycinnamic acid
- Molecular formula
- C11H12O4
- Molecular weight
- 208.21
Names & synonyms
2316-26-9RefChem:10653863',4'-Dimethoxycinnamic acid3-(3,4-dimethoxyphenyl)acrylic acid3-(3,4-dimethoxyphenyl)prop-2-enoic acidCaffeic acid dimethyl ether3-(3,4-dimethoxy-phenyl)-acrylic acidMethylferulic acid2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-3,4-Dimethoxy cinnamic acid3,4-Dimethoxycinnamic acid; 3,4-Dimethoxyphenyl-2-propenoic acid; (E/Z)-Caffeic acid dimethyl etherSpectrum_000356
Show more names
(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid3,4-DimethoxyDIMETHYLCAFFEIC ACID3-(3,4-DIMETHOXYPHENYL)-2-PROPENOIC ACIDAURORA 2809AKOS BB/0042AKOS BBS-00000090TIMTEC-BB SBB005722
SpecPlus_000705Spectrum2_000412Spectrum3_000256Spectrum4_001551SCHEMBL81318KBioGR_002042KBioSS_000836DivK1c_006801
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 237
Physicochemical properties
- Melting point
- 181 · 181-183 °C(lit.)
- Boiling point
- 267.4 °C · 267.4°C (rough estimate)
- Density
- 1.0627 · 1.0627 (rough estimate)
- refractive index
- 1.4389 · 1.4389 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Solubility in hot methanol, very faint turbidity. Soluble in dichloromethane, chloroform.
- form
- Powder
- pka
- 4.53 · 4.53±0.10(Predicted)
- color
- Slightly yellow to light beige
- BRN
- 1533435 · 1533435
- InChI
- InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)
- InChIKey
- HJBWJAPEBGSQPR-GQCTYLIASA-N
- SMILES
- C(O)(=O)C=CC1=CC=C(OC)C(OC)=C1
- LogP
- 2.34 · 2.340
- CAS DataBase Reference
- 2316 · 2316-26-9(CAS DataBase Reference)
Safety & regulation
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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3,4-Dimethoxycinnamic Acid is a Cinnamic Acid (C442030) derivative,used in the synthesis of amides and esters through coupling reactions involving carboxylic acids and amines and N-methylation of amides and O-methylation of carboxylic acids.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Related reactions
63 records
Compound notes
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