3-Isopropylcatechol
Basic information
- CAS
2138-48-9- Standard SMILES
CC(C)c1cccc(O)c1O- InChIKey
XLZHGKDRKSKCAU-UHFFFAOYSA-N- Molecular formula
- C9H12O2
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.08372962
Overview
3-isopropylcatechol is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.
Names & identifiers
- Preferred name
- 3-Isopropylcatechol
- IUPAC
- 3-propan-2-ylbenzene-1,2-diol
- English name
- 3-Isopropylcatechol
- Molecular formula
- C9H12O2
- Molecular weight
- 152.19
Names & synonyms
3-ISOPROPYLCATECHOL3-isopropylbenzene-1,2-diol2138-48-93-Isopropylpyrocatechol1,2-Benzenediol, 3-(1-methylethyl)-Pyrocatechol, 3-isopropyl-3-(1-Methylethyl)-1,2-benzenediolNSC-62675SOV01982611,2-dihydroxy-3-isopropyl benzeneEINECS 218-385-0NSC 62675
Show more names
3-Isopropylcatecol3-isopropyl-pyrocatecho3-Isopropyl-1,2-benzenediol3-propan-2-ylbenzene-1,2-diol3-(1-methylethyl)-2-benzenediol
BRN 2043545UNII-SOV0198261CHEBI:28708DTXSID801756443-isopropyl-, 1,2-benzenediol, 3-(1-methylethyl)-RefChem:94503DTXCID50981351,2-Benzenediol, 3-(1-methylethyl)-(9CI)
Database identifiers
- CAS
2138-48-9- PubChem CID
- 16498
- DTXSID
DTXSID80175644- ChEBI
CHEBI:28708- UNII
- SOV0198261
- EC Number
- 218-385-0
- Nikkaji
- J51.423C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Melting point
- 43 · 43 - 45°C
- Boiling point
- 265 ℃ · 265℃
- Density
- 1.116 · 1.116
- refractive index
- 1.4464 · 1.4464 (estimate)
- Flash point
- 126 ℃ · 126℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 9.86 · 9.86±0.10(Predicted)
- form
- Solid
- color
- Grey to Very Dark Grey Low-Melting Waxy
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 198261 · SOV0198261
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-Isopropylcatechol is an intermediate formed in the synthesis of Miltirone (M344500), an active component in Salvia miltiorrhiza that has been shown to inhibit the increase in the abundance of the mRNA for the α4 subunit of the GABAA receptor induced by ethanol withdrawal in cultured hippocampal neurons. A potential phytotherapeutic agent in the treatment of alcohol dependence.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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