Protocetraric acid
Basic information
- CAS
489-51-0- Standard SMILES
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c(C(=O)O)c(C)c1O2- InChIKey
VOXMONAUSQZPTP-UHFFFAOYSA-N- Molecular formula
- C18H14O9
- Average molar mass
- 374.3 g/mol
- Monoisotopic mass
- 374.06378202
Overview
Protocetraric acid is a carbonyl compound.
Names & identifiers
- Preferred name
- Protocetraric acid
- IUPAC
- 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
- English name
- 4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid
- Molecular formula
- C18H14O9
- Molecular weight
- 374.3
Names & synonyms
Protocetraric acid489-51-010-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acidDTXSID7019763310-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acidRefChem:176672DTXCID301201244-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylic acid4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo(b,e)(1,4)dioxepin-7-carboxylic acidProtocetrarsaureC18H14O911H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-
Show more names
Protocetrars?ure11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-
orb1991902SCHEMBL17988248CHEBI:144203AAA48951AKOS040734852T12478410-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylic acid4-Formyl-3,8-dihydroxy-9-(hydroxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 608
Physicochemical properties
- Boiling point
- 670.8 · 670.8±55.0 °C(Predicted)
- Density
- 1.628 · 1.628±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 2.26 · 2.26±0.20(Predicted)
- form
- solid
- InChI
- 1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)
- InChIKey
- VOXMONAUSQZPTP-UHFFFAOYSA-N
- SMILES
- O1c2c(c(c(c(c2C)C(=O)O)O)CO)OC(=O)c3c1c(c(cc3C)O)C=O
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317
- Precautionary statements
- 280 · P280-P302+P352
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, 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.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280-P302+P352
Chemistry & industry
Additional notes
DefinitionChEBI: Protocetraric acid is a carbonyl compound.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…