Menthofuran - ≥95% , CAS No.494-90-6

CAS: 494-90-6 Cat. No.: M341736 Molecular Weight: 150.22 EC Number: 207-795-5

GRADE & PURITY ≥95%

Synonyms

C09868 | FEMA No. 3235 | 3,6-dimethyl-4,5,6,7-tetrahydro-benzofuran | (R)-(+)-Menthofuran | 3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran # | MENTHOFURAN, (+/-)- | MFCD00041851 | Benzofuran,5,6,7-tetrahydro-3,6-dimethyl- | NCGC00090822-01 | NCGC00090822-02

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

explanation：

4,5,6,7-Tetrahydro-3,6-dimethylbenzofuran, a monoterpene flavor compound, is one of the key constituents of peppermint oil and Euodia hortensis forma hortensis leaf oil.

Specifications

Synonyms

C09868 | FEMA No. 3235 | 3, 6-dimethyl-4, 5, 6, 7-tetrahydro-benzofuran | (R)-(+)-Menthofuran | 3, 6-Dimethyl-4, 5, 6, 7-tetrahydro-1-benzofuran # | MENTHOFURAN, (+/-)- | MFCD00041851 | Benzofuran, 5, 6, 7-tetrahydro-3, 6-dimethyl- | NCGC00090822-01 | NCGC00090822-02

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758492
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758492
• Canonical Smiles: CC1CCC2=C(C1)OC=C2C
• IUPAC Name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
• InChIKey: YGWKXXYGDYYFJU-UHFFFAOYSA-N
• INCHI: 1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
• Isomeric SMILES: CC1CCC2=C(C1)OC=C2C
• Molecular Weight: 150.22
• Reaxy-Rn: 112934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Bicyclic monoterpenoids Benzofurans Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Menthofuran monoterpenoid - Bicyclic monoterpenoid - Aromatic monoterpenoid - Benzofuran - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• External Descriptors: a monoterpenoid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CYP2A6 Tchem Cytochrome P450 2A6 (1 Activities)

Discover Target: CYP2A6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.4845
• Specific Rotation[α]: [α]25/D +90°, c = 10 in methanol
• Flash Point(°F): 167°F
• Flash Point(°C): 75℃
• Boil Point(°C): 80-82° C at 13 mmHg
• Molecular Weight: 150.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 150.104 Da
• Monoisotopic Mass: 150.104 Da
• Topological Polar Surface Area: 13.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1