Dihydrosinapic acid
Basic information
- CAS
14897-78-0- Standard SMILES
COc1cc(CCC(=O)O)cc(OC)c1O- InChIKey
BPPVOXVSMSXBEI-UHFFFAOYSA-N- Molecular formula
- C11H14O5
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.08412354
Overview
Dihydrosinapic acid is a member of benzenes and a monocarboxylic acid.
Names & identifiers
- Preferred name
- Dihydrosinapic acid
- IUPAC
- 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoic acid
- English name
- Hydroxinapinic acid
- Molecular formula
- C11H14O5
- Molecular weight
- 226.23
Names & synonyms
14897-78-03-(4-hydroxy-3,5-dimethoxyphenyl)propanoic aciddihydrosinapic acidbenzenepropanoic acid, 4-hydroxy-3,5-dimethoxy-3-(4-Hydroxy-3,5-dimethoxyphenyl)propionic acidEINECS 238-966-2ZZ1SHO46174-hydroxy-3,5-dimethoxyhydrocinnamic acidDTXSID10164147HYDROCINNAMIC ACID, 4-HYDROXY-3,5-DIMETHOXY-RefChem:587770DTXCID0086638
Show more names
BPPVOXVSMSXBEI-UHFFFAOYSA-N3-(3,5-Dimethoxy-4-hydroxyphenyl)propanoic acid
238-966-23-(3,5-Dimethoxy-4-hydroxyphenyl)propionic acidMFCD000165593-(3,5-Dimethoxy-4-hydroxyphenyl)-propionic acidHYDROXINAPINIC ACIDUNII-ZZ1SHO4617Hydrosinapinic acid4-Hydroxy-3,5-dimethoxybenzenepropionic acid
Database identifiers
- CAS
14897-78-0- PubChem CID
- 84681
- DTXSID
DTXSID10164147- ChEBI
CHEBI:174167- UNII
- ZZ1SHO4617
- EC Number
- 238-966-2
- Nikkaji
- J227.227J
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 100 · 100-102°C
- Boiling point
- 405.6 · 405.6±40.0 °C(Predicted)
- Density
- 1.258 · 1.258±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.72 · 4.72±0.10(Predicted)
- color
- White to Pale Beige
- FDA UNII
- 1 SHO4617 · ZZ1SHO4617
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HS Code
- 2918999090 · 2918999090
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- hs_code
- 2918999090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: Dihydrosinapic acid is a member of benzenes and a monocarboxylic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…