p-Menth-1-en-9-ol

Molecular & Flavor Profile
Common name: p-Menth-1-en-9-ol
IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
SMILES: CC1=CCC(CC1)C(C)CO
CAS: 13835-75-1, 13835-30-8, 18479-68-0
Flavor Profile: fruit, herbal, fruity, herb
FEMA Flavor Profile: Fruit , Herb
FEMA Number: 4508
Taste: Not Available
Odor: Not Available
Functional Groups: hydroxy compound, alcohol, primary alcohol, alkene
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External IDs  

PubChem ID: 86753
FooDB ID: FDB015982
SuperSweet ID: NA
BitterDB ID: NA
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Mol2 2D Image SDF JSON

Entities that contain p-Menth-1-en-9-ol

Physicochemical Properties

  • Molecular weight: 154.253 g/mol
  • HBD count: 1
  • HBA count: 1
  • Number of rotatable bonds: 2
  • Complexity: 149.0
  • Topological Polor Surface Area: 20.2 A^2
  • Monoisotopic Mass: 154.136 g/mol
  • Exact Mass: 154.136 g/mol
  • XlogP: 2.2
  • Charge: 0 C(coulomb)
  • Heavy Atom Count: 11
  • Atom Stereocenter Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 2
  • Bond Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently Bonded Unit Count: 1
  • InChI: InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
  • Volume 3D: 133.1

Nomenclature

  • Common name: p-Menth-1-en-9-ol
  • IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
  • CAS numbers: 13835-75-1, 13835-30-8, 18479-68-0
  • SMILES: CC1=CCC(CC1)C(C)CO
  • InChI: InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3

Description

Natural Occurence

  • Occurrence summary: Naturally occurring; Reported in 2 FlavorDB source entities
  • Source entity count: 2
  • Representative sources: Bilberry, Lemon

Composition

  • Molecular formula: C10H18O
  • Molecular composition: C: 0.779, H: 0.118, O: 0.104
  • Number of atoms: 11

ADMET Properties

  • ADMET Solubility: -2.339
  • ADMET Solubility Level: 3.0
  • ADMET BBB: 0.302
  • ADMET BBB Level: 1.0
  • ADMET EXT Hepatotoxic: -7.34023
  • ADMET EXT Hepatotoxic prediction md: False
  • ADMET EXT Hepatotoxic applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT Hepatotoxic applicability md: 9.52133
  • ADMET EXT Hepatotoxic applicability mdpvalue: 0.22358699999999998
  • ADMET Absorption Level: 0.0
  • ADMET EXT PPB: -1.2091
  • ADMET EXT PPB prediction: True
  • ADMET EXT PPB applicability: All properties and OPS components are within expected ranges.
  • ADMET EXT PPB applicability md: 9.07923
  • ADMET EXT PPB applicability mdpvalue: 0.995419
  • ADMET unknown AlogP98: 0.0
  • ADMET AlogP98: 2.54
  • ADMET PSA 2D: 20.815

2D/3D Properties

  • Number of atoms: 11
  • Molecular formula: C10H18O
  • Molecular composition: C: 0.779, H: 0.118, O: 0.104
  • Molecular mass: 154.136 g/mol
  • Energy: 9.35 Kcal/M
  • AlogP: 2.54
  • LogD: 2.54
  • Molecular Solubilty: -2.177
  • Number of aromatic bonds: 0
  • Number of aromatic rings: 0
  • Number of H acceptor: 1
  • Number of H acceptor lipinski: 1
  • Number of H donor: 1
  • Number of H donor lipinski: 1
  • Number of H bonds: 0
  • Number of rings: 1
  • Surface area(SA): 187.85 A^2
  • Molecular SASA(Solvent accessible SA): 353.69300000000004 A^2
  • Radius of gyration: 1.62693 A
  • Molecular 3D SASA: 315.096 A^2

Details of "Molecular & Flavor Profile" and physicochemical properties were obtained from PubChem Substance & Compound Databases, FooDB, Flavornet, SuperSweet, and BitterDB. 2D/3D and ADMET properties were obtained with Discovery Studio.