Structure Database (LMSD)
Common Name
beta-Citronellol
Systematic Name
Synonyms
3D model of beta-Citronellol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
Biological Context
(+)-β-Citronellol is a monoterpene that has been found in Cannabis.1 It inhibits degranulation of cultured mast cells by 21.3% when used at a concentration of 0.5 mM.2 Unlike (R)-citronellal, it does not reduce the perceived bitterness of caffeine when used at a concentration of 5.9 nM.3 Formulations containing (+)-β-citronellol have been used as fragrance ingredients in various cosmetics, toiletries, and cleaning products.
This information has been provided by Cayman Chemical
References
3. Suess, B., Brockhoff, A., Meyerhof, W., et al. The odorant (R)-citronellal attenuates caffeine bitterness by inhibiting the bitter receptors TAS2R43 and TAS2R46. J. Agric. Food Chem. 66(10), 2301-2311 (2018).
String Representations
InChiKey (Click to copy)
QMVPMAAFGQKVCJ-SNVBAGLBSA-N
InChi (Click to copy)
InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
SMILES (Click to copy)
[C@H](C)(CCO)CC/C=C(\C)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
11
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
187.71
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
3.04
Molar Refractivity
50.02
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Created at
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Updated at
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