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Beta-Phellandrene

PubChem CID: 11142

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Compound Synonyms BETA-PHELLANDRENE, 555-10-2, p-Mentha-1(7),2-diene, 3-Isopropyl-6-methylenecyclohex-1-ene, 2-p-Menthadiene, PHELLANDRENE, BETA, .beta.-Phellandrene, 3-Methylene-6-(1-methylethyl)cyclohexene, 3-Isopropyl-6-methylene-1-cyclohexene, 4-Isopropyl-1-methylene-2-cyclohexene, beta-Phellandren, Cyclohexene, 3-methylene-6-(1-methylethyl)-, b-phellandrene, 3-methylidene-6-propan-2-ylcyclohexene, CHEBI:48741, 3-methylidene-6-(propan-2-yl)cyclohex-1-ene, UNII-2KK225M001, HSDB 4080, EINECS 209-081-9, NSC 53044, NSC-53044, 2KK225M001, DTXSID4052215, b-Phellandrene (stabilized with 0.1% Hydroquinone), beta -phellandrene, Phellandrene, .beta., ? PHELLANDRENE, Epitope ID:123895, CHEMBL444254, (+/-)-beta-PHELLANDRENE, BETA-PHELLANDRENE [HSDB], .BETA.-PHELLANDRENE [MI], 3-Isopropyl-6-methylenecyclohexene, DTXCID201079569, HY-N8573, NSC53044, (+/-)-.BETA.-PHELLANDRENE, AKOS016008994, FM71450, 3-Isopropyl-6-methylene-1-cyclohexene #, MS-22800, 3-Methylene-6-(1-methylethyl)-Cyclohexene, DB-366528, 3-methylene-6-(1-methylethenyl)-cyclohexane, CS-0148637, NS00012811, C19818, F82843, EN300-2528048, Q19606727, 209-081-9
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 10.0
Description Widely distributed in essential oils (Angelica, Eucalyptus, Lavandula, Mentha, Pinus subspecies). Flavour ingredient Phellandrene is the name for a pair of organic compounds that have a similar molecular structure and similar chemical properties. alpha-Phellandrene and beta-phellandrene are cyclic monoterpenes and are double-bond isomers. The phellandrenes are used in fragrances because of their pleasing aromas. beta-Phellandrene is found in many foods, some of which are summer savory, common thyme, cardamom, and papaya.
Isotope Atom Count 0.0
Molecular Complexity 151.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-methylidene-6-propan-2-ylcyclohexene
Prediction Hob 1.0
Class Prenol lipids
Xlogp 3.4
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Molecular Formula C10H16
Prediction Swissadme 0.0
Inchi Key LFJQCDVYDGGFCH-UHFFFAOYSA-N
Fcsp3 0.6
Logs -4.209
Rotatable Bond Count 1.0
State Liquid
Logd 3.539
Synonyms 2-P-Menthadiene, 3-Isopropyl-6-methylene-1-cyclohexene, 3-Isopropyl-6-methylenecyclohexene, 3-Methylene-6-(1-methylethyl)-cyclohexene, 3-Methylene-6-(1-methylethyl)cyclohexene, 3-Methylidene-6-(propan-2-yl)cyclohex-1-ene, 4-Isopropyl-1-methylene-2-cyclohexene, b-Phellandren, b-Phellandrene, beta -Phellandrene, beta-Phellandren, beta-Phellandrene, p-Mentha-1(7),2-diene, β-phellandren, β-phellandrene, 2-p-Menthadiene, Β-phellandren, Β-phellandrene, beta-Phellandrene, (-)-isomer, beta-Phellandrene, (+-)-isomer
Compound Name Beta-Phellandrene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.125
Formal Charge 0.0
Monoisotopic Mass 136.125
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 136.23
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic homomonocyclic compounds
Esol -2.7858756
Inchi InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3
Smiles CC(C)C1CCC(=C)C=C1
Nring 1.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Menthane monoterpenoids