Basic information
- Standard SMILES
COc1ccc2ccc(=O)oc2c1- InChIKey
LIIALPBMIOVAHH-UHFFFAOYSA-N- Molecular formula
- C10H8O3
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.04734412
Overview
Herniarin is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 7. It has a role as a fluorochrome.
Names & identifiers
- Preferred name
- Methylumbelliferone
- IUPAC
- 7-methoxychromen-2-one
- English name
- 7-Methoxycoumarin
- Molecular formula
- C10H8O3
- Molecular weight
- 176.17
Names & synonyms
7-MethoxycoumarinHerniarin531-59-97-Methoxy-2H-chromen-2-oneAyapaninMethylumbelliferone7-methoxychromen-2-oneHerniarine7-Methoxy-2H-1-benzopyran-2-one2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-DGK72G008ANSC-404559
Show more names
2H-1-Benzopyran-2-one,7-methoxy-AYAPAMINHernianin
CHEBI:5679DTXSID5060196RefChem:25893DTXCID5041354208-513-3Coumarin, 7-methoxy-Methyl umbelliferyl etherMETHOXYCOURMARIN, 7-
Database identifiers
- CAS
531-59-9- PubChem CID
- 10748
- DTXSID
DTXSID5060196- ChEMBL
CHEMBL49732- ChEBI
CHEBI:5679- UNII
- DGK72G008A
- EC Number
- 208-513-3
- Nikkaji
- J11.715C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
FragrancesFragrance substance (7-Methoxycoumarin) -> IFRA amendment 43
LogP2.13
Solubility0.133 mg/mL
Boiling Point334.00 to 335.00 °C. @ 760.00 mm Hg
Melting Point117 - 118 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 117 · 117-121 °C(lit.)
- Boiling point
- 247.77 °C · 247.77°C (rough estimate)
- Density
- 1.1795 · 1.1795 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMF: soluble
- form
- Powder
- color
- Beige to salmon-pinkish
- Odor
- 100 % · at 100.00 %. balsam tonka sweet
- Odor Type
- balsamic
- biological source
- synthetic
- Water Solubility
- MISCIBLE
- BRN
- 141728 · 141728
- Major Application
- flavors and fragrances
- InChI
- 1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- InChIKey
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- SMILES
- COc1ccc2C=CC(=O)Oc2c1
- LogP
- 1.821 · 1.821 (est)
- CAS DataBase Reference
- 531 · 531-59-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1-3
- FDA UNII
- 72 G008A · DGK72G008A
- NIST Chemistry Reference
- 2 H-1-benzopyran-2-one, · 2H-1-benzopyran-2-one, 7-methoxy-(531-59-9)
- EPA Substance Registry System
- 2 H-1-Benzopyran-2-one, · 2H-1-Benzopyran-2-one, 7-methoxy- (531-59-9)
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303
- Precautionary statements
- 270 · P270-P301+P312-P403-P501c
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-36-26
- WGK Germany
- 2 · 2
- RTECS
- 3100380 · DJ3100380
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 32129000 · 32129000
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2H-1-Benzopyran-2-one, 7-methoxy-
2H-1-Benzopyran-2-one, 7-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 8
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DJ3100380
- hs_code
- 32129000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25-36-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H303
- Precautionary statements
- P270-P301+P312-P403-P501c
Chemistry & industry
Pharmacology
Metabolism/Metabolites7-methoxycoumarin has known human metabolites that include 4-Hydroxy-7-methoxycoumarin and 7-Hydroxycoumarin.
Cellular LocationsCytoplasm
Uses & manufacturing
IFRA Fragrance Standards
7-Methoxycoumarin
2H-1-Benzopyran-2-one, 7-methoxy-; Herniarin
IFRA_STD_158.pdf
43
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard
General Manufacturing Information2H-1-Benzopyran-2-one, 7-methoxy-: ACTIVE
Applications
Uses7-Methoxycoumarin is a compound biosynthesized in lavender that exhibits antimicrobial activity.
Uses7-Methoxycoumarin (Herniarin) is used to study antioxidant and hepatoprotective properties and its activity as an allergen. 7-Methoxycoumarin may be used as a reference material in the purification, separation and analysis of coumarin compounds.
General Description7-Methoxycoumarin is one of the main volatile odorant found in key lime essential oil and tarragon leaves.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A member of the class of coumarins that is coumarin substituted by a methoxy group at position 7.
Related reactions
8 records
Linked notes
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