1,3-Bis(2-acetyl-3-hydroxyphenoxy) propan-2-ol
Basic information
- CAS
16150-44-0- Standard SMILES
CC(=O)c1c(O)cccc1OCC(O)COc1cccc(O)c1C(C)=O- InChIKey
RUOPAUDVYRHXDB-UHFFFAOYSA-N- Molecular formula
- C19H20O7
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.12090297
Names & identifiers
- Preferred name
- 1,3-Bis(2-acetyl-3-hydroxyphenoxy) propan-2-ol
- IUPAC
- 1-[2-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]-6-hydroxyphenyl]ethanone
- English name
- CROMOLYN SODIUM RELATED COMPOUND A (25 MG) (1,3-BIS-(2-ACETYL-3-HYDROXYPHENOXY)-2-PROPANOL) (AS)
- Molecular formula
- C19H20O7
- Molecular weight
- 360.36
Names & synonyms
16150-44-01,3-Bis(2-acetyl-3-hydroxyphenoxy)-2-propanol1,3-bis(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropaneBRN 2065294MU5XA8NUP61-[2-[3-(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropoxy]-6-hydroxyphenyl]ethanoneEINECS 240-302-1Acetophenone, 2',2'''-(2-hydroxytrimethylenedioxy)bis(6-hydroxy-2',2'''-(2-Hydroxytrimethylenedioxy)bis(6-hydroxyacetophenone)DTXSID60167163EC 240-302-11,3-Bis(2-acetyl-3-hydroxyphenoxy) propan-2-ol
Show more names
diethanoneSodium cromoglicate-010Cromoglicate intermediatebis(2-hydroxy-6,1-phenylene)Sodium Cromoglicate Impurity 21,1'-(((2-Hydroxypropane-1,3-diyl)CroMolyn SodiuM Related CoMpound A1,3-Bis(2-acetyl-3-hydroxyphenoxy)-
1,1'-[(2-hydroxypropane-1,3-diyl)bis[oxy(6-hydroxy-2,1-phenylene)]]bisethan-1-oneEthanone, 1,1'((2-hydroxy-1,3-propanediyl)bis(oxy(6-hydroxy-2,1-phenylene)))bis-1,1'-((2-Hydroxypropane-1,3-diyl)bis(oxy(6-hydroxy-2,1-phenylene)))bisethan-1-one1,1'-((2-HYDROXY-1,3-PROPANEDIYL)BIS(OXY(6-HYDROXY-2,1-PHENYLENE)))BIS (ETHANONE)1-(2-(3-(2-ACETYL-3-HYDROXYPHENOXY)-2-HYDROXYPROPOXY)-6-HYDROXYPHENYL)ETHANONE1-{2-[3-(2-ACETYL-3-HYDROXYPHENOXY)-2-HYDROXYPROPOXY]-6-HYDROXYPHENYL}ETHANONERefChem:413944DTXCID4089654
Database identifiers
- CAS
16150-44-0- PubChem CID
- 85303
- DTXSID
DTXSID60167163- UNII
- MU5XA8NUP6
- EC Number
- 240-302-1
- Nikkaji
- J286.828H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 439
Physicochemical properties
- Melting point
- 168 ℃ · 168℃ (chloroform hexane )
- Boiling point
- 574.4 · 574.4±45.0 °C(Predicted)
- Density
- 1.321 · 1.321±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in IPA
- pka
- 9.42 · 9.42±0.10(Predicted)
- form
- Solid
- color
- Green
- Major Application
- pharmaceutical
- InChI
- 1S/C19H20O7/c1-11(20)18-14(23)5-3-7-16(18)25-9-13(22)10-26-17-8-4-6-15(24)19(17)12(2)21/h3-8,13,22-24H,9-10H2,1-2H3
- InChIKey
- RUOPAUDVYRHXDB-UHFFFAOYSA-N
- SMILES
- O(CC(O)COc2c(c(ccc2)O)C(=O)C)c1c(c(ccc1)O)C(=O)C
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 XA8NUP6 · MU5XA8NUP6
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
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
This chemical does not meet GHS hazard criteria for 66.7% (6 of 9) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 1,1'-[(2-hydroxypropane-1,3-diyl)bis[oxy(6-hydroxy-2,1-phenylene)]]bisethan-1-one (EC: 240-302-1)
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- wgk
- WGK 3
- hs_code
- 2914500000
- Toxicity
- mouse,LD50,intraperitoneal,825mg/kg (825mg/kg),European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 22, Pg. 153, 1987.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses1,3-Bis(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropane-D5 is a labelled analogue of 1,3-Bis(2-acetyl-3-hydroxyphenoxy)-2-hydroxypropane (B400180).
Suppliers
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Related reactions
3 records
Compound notes
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