Basic information
- CAS
1200-93-7- Standard SMILES
CC1Cc2cccc(O)c2C(=O)O1- InChIKey
KWILGNNWGSNMPA-UHFFFAOYSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.06299418
Overview
Mellein is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It is functionally related to an isocoumarin.
Names & identifiers
- Preferred name
- Mellein
- IUPAC
- 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
- English name
- (+/-)-MELLEIN
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
MelleinOchracin17397-85-28-hydroxy-3-methyl-3,4-dihydroisochromen-1-oneCHEBI:38760DTXSID60891794RefChem:810897DTXCID601001441Y30Y67M5SV1200-93-78-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one3,4-Dihydro-8-hydroxy-3-methylisocoumarin
Show more names
(±)-Melleinochracin, 10 mM in DMSO(±)-3,4-Dihydro-8-hydroxy-3-methyl-2-benzopyran-1-one
(+/-)-MELLEIN8-hydroxy-3-methylisochroman-1-one(S)-(+)-OchracinAO-21H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-8-HYDROXY-3-METHYL-ISOCHROMAN-1-ONE3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-oneISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-
Database identifiers
- CAS
1200-93-7、17397-85-2- PubChem CID
- 28516
- DTXSID
DTXSID60891794- ChEMBL
CHEMBL226090- ChEBI
CHEBI:38760- EC Number
- 895-175-0
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 37 · 37-39 °C
- Boiling point
- 392.7 · 392.7±42.0 °C(Predicted)
- Density
- 1.252 · 1.252±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.86 · 9.86±0.40(Predicted)
- form
- Solid
- FDA UNII
- 30 Y67M5SV · Y30Y67M5SV
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
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
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses(±)-Mellein, a marine-derived natural product, is known for its presence in Helicascus kanaloanus, exhibiting the chemical structure of 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one.
Suppliers2 total
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
Additional notes
DefinitionChEBI: Mellein is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It is functionally related to an isocoumarin.
Related reactions
1 records
Compound notes
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