2,3,6-Trimethyl-1,4-naphthoquinone
Basic information
- CAS
20490-42-0- Standard SMILES
CC1=C(C)C(=O)c2cc(C)ccc2C1=O- InChIKey
LWWOWQZGAGVVEU-UHFFFAOYSA-N- Molecular formula
- C13H12O2
- Average molar mass
- 200.23 g/mol
- Monoisotopic mass
- 200.08372962
Overview
isolated from tobacco; structure in first source
Names & identifiers
- Preferred name
- 2,3,6-Trimethyl-1,4-naphthoquinone
- IUPAC
- 2,3,6-trimethylnaphthalene-1,4-dione
- English name
- 2,3,6-Trimethylnaphthoquinone
- Molecular formula
- C13H12O2
- Molecular weight
- 200.23
Names & synonyms
2,3,6-trimethyl-1,4-naphthoquinoneTM-NQ cpdRefChem:441873837-827-920490-42-01,4-Naphthalenedione, 2,3,6-trimethyl-2,3,6-trimethylnaphthalene-1,4-dione2,3,6-Trimethylnaphthoquinone2,3,6-Trimethyl-1,4-naphthalenedione2,3,6-trimethyl-1,4-dihydronaphthalene-1,4-dioneCHEMBL19288553F9265K5XQ
Show more names
UNII-3F9265K5XQstarbld0044932SCHEMBL571353SCHEMBL30905230DTXSID901744662,3,6-Trimethylnaphthoquinone #LWWOWQZGAGVVEU-UHFFFAOYSA-NBDBM50359639
Database identifiers
- CAS
20490-42-0- PubChem CID
- 88562
- DTXSID
DTXSID90174466- ChEMBL
CHEMBL1928855- UNII
- 3F9265K5XQ
- EC Number
- 837-827-9
- Nikkaji
- J529.896B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Melting point
- 100 °C · 100 °C(Solv: ethanol (64-17-5))
- Boiling point
- 140 °C · 140 °C(Press: 1 Torr)
- Density
- 1.145 · 1.145±0.06 g/cm3(Predicted)
- FDA UNII
- 3 F9265K5XQ · 3F9265K5XQ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…