3-Isopropyl-6-methylpyrocatechol
Basic information
- CAS
490-06-2- Standard SMILES
Cc1ccc(C(C)C)c(O)c1O- InChIKey
LYUBXLHGANLIMX-UHFFFAOYSA-N- Molecular formula
- C10H14O2
- Average molar mass
- 166.22 g/mol
- Monoisotopic mass
- 166.09937969
Overview
Cymopyrocatechol has been reported in Thymus vulgaris, Agathosma betulina, and Baccharis dracunculifolia with data available.
Names & identifiers
- Preferred name
- 3-Isopropyl-6-methylpyrocatechol
- IUPAC
- 3-methyl-6-propan-2-ylbenzene-1,2-diol
- English name
- 3-Isopropyl-6-methylcatechol
- Molecular formula
- C10H14O2
- Molecular weight
- 166.22
Names & synonyms
490-06-2Cymopyrocatechol3-Isopropyl-6-methylpyrocatecholp-cymene-2,3-diolNSC 40567Pyrocatechol, 2-isopropyl-6-methyl-BRN 22480223-methyl-6-propan-2-ylbenzene-1,2-diolp-Cymene-2,3-diol (7CI,8CI)3-isopropyl-6-methylcatechol93XFQ715ULNSC-40567
Show more names
3-Isopropyl-6-methylbenzene-1,2-diol1,2-Benzenediol, 3-methyl-6-(1-methylethyl)- (9ci)
1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-2,3-DIHYDROXY-P-CYMENEDTXSID101976523-isopropyl-6-methyl-1,2-benzenediol2,3-DIHYDROXY-4-ISOPROPYL-1-METHYLBENZENE3-METHYL-6-(1-METHYLETHYL)-1,2-BENZENEDIOLRefChem:502854DTXCID70120143
Database identifiers
- CAS
490-06-2- PubChem CID
- 95873
- DTXSID
DTXSID10197652- UNII
- 93XFQ715UL
- EC Number
- 622-747-7
- Nikkaji
- J87.059E
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Melting point
- 48 °C · 48°C
- Boiling point
- 267 °C · 267°C (estimate)
- Density
- 1.006 · 1.0060 (rough estimate)
- refractive index
- 1.5277 · 1.5277 (estimate)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- Appearance
- Light yellow to yellow Solid
- LogP
- 2.34 · 2.340 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 93 XFQ715UL · 93XFQ715UL
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H302-H335-H318-H317
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H315-H302-H335-H318-H317
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Pharmacology
Metabolism/MetabolitesP-Cymene-2,3-diol is a known human metabolite of Thymol.
Applications
Uses3-Isopropyl-6-methylbenzene-1,2-diol is an antioxidant used in food.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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