Compound: guaiazulene
SMILES: c1(cc2-c(ccc2C)c(cc1)C)C(C)C
InChIKey: FWKQNCXZGNBPFD-UHFFFAOYSA-N
Synonyms: guaiazulene, 489-84-9, 1,4-Dimethyl-7-isopropylazulene, 7-Isopropyl-1,4-dimethylazulene, Vetivazulen, Azulon, Kessazulen, Purazulen, Silazulon, Uroazulen, Azunol, S-Guaiazulene, guaiazulen, Guajazulene, Vaumigan, 1,4-dimethyl-7-propan-2-ylazulene, 3,8-Dimethyl-5-(2-propyl)azulene, Azulene, 1,4-dimethyl-7-(1-methylethyl)-, 1,4-Dimethyl-7-(1-methylethyl)azulene, 1,4-dimethyl-7-(propan-2-yl)azulene, NSC-4714, DTXSID7045996, 2OZ1K9JKQC, CHEBI:5550, DTXCID5025996, RefChem:144607, 207-701-2, Eucazulen, Guiazulene, Cuteazul, Azulen-beris, Gurjunazulen, Azulol, hepatoprotectant, 7-isopropyl-1,4-dimethyl-azulene, NSC 4714, Azulene, 7-isopropyl-1,4-dimethyl-, AZ-8 beris, Azunol (TN), AZULENE, 1,4-DIMETHYL-7-ISOPROPYL-, 1,4-Dimethyl-7-isopropyl-Azulene, MFCD00003811, 1,4-Dimethyl-7-isopropylazulene (JAN), NCGC00095836-02, 1,4-dimethyl-7-(1-methylethyl)-azulene, Eucazulene, CAS-489-84-9, 1,4-DIMETHYL-7-ISOPROPYLAZULENE [JAN], 7-isopropyl- 1,4-dimethylazulene, EINECS 207-701-2, UNII-2OZ1K9JKQC, BRN 1365001, Guajazulen, Kessazulene, 1,3,5,7,9-Guaiapentaene, Eucazulene;, Kessazulene;, AZ-8, Azulon;, S - Guaiazulene;, Guaiazulene, 99%, Azulene,4-dimethyl-, Guaiazulene (Standard), Spectrum_001198, GUAIAZULENE [MI], Spectrum2_001089, Spectrum3_001537, Spectrum4_000762, Spectrum5_001090, GUAIAZULENE [MART.], SCHEMBL26982, BSPBio_002954, GUAIAZULENE [WHO-DD], KBioGR_001144, KBioSS_001678, 4-05-00-01751 (Beilstein Handbook Reference), MLS002207286, DivK1c_001006, SPECTRUM1502249, SPBio_001138, orb1304476, orb3140912, 1,4-Dimethyl-7-isopropylazulen, CHEMBL1408759, SCHEMBL29639620, HMS503I13, HY-N6951R, KBio1_001006, KBio2_001678, KBio2_004246, KBio2_006814, KBio3_002454, Azulene,4-dimethyl-7-isopropyl-, NSC4714, NINDS_001006, 1, 4-Dimethyl-7-isopropylazulene, HMS5082D13, HY-N6951, Tox21_111526, BBL027440, CCG-40099, EBC-46272, s3995, STK801958, 1,4-dimethyl-7-(methylethyl)azulene, AKOS001082716, Tox21_111526_1, DB13329, FG34015, LMPR0103410006, SDCCGMLS-0066686.P001, WLN: L57J B1 F1 IY1&1, IDI1_001006, Azulene,4-dimethyl-7-(1-methylethyl)-, NCGC00095836-01, NCGC00095836-03, NCGC00095836-05, NCGC00178373-01, AS-13972, SMR001306801, ST098714, DB-051592, 1,4-Dimethyl-7-isopropylazulene;Guaiazulene, Azulene, 7-isopropyl-1,4-dimethyl- (8CI), CS-0021588, G0228, NS00008692, EN300-16623, 1,4-Dimethyl-7-(1-methyl)-azulene (azulon), 1,4-Dimethyl-7-(1-methylethyl)azulene, 9CI, A10803, C09675, D01037, Z-1019, SR-05000002441, GUAIAZULENE (CONSTITUENT OF CHAMOMILE) [DSC], Q3026266, SR-05000002441-1, BRD-K36719159-001-04-9, Z56347227, InChI=1/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H
Theoretical properties:
molecular_formula: C15H18
molecular_weight: 198.30 g/mol
exact_mass: 198.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 152.00 to 154.00 °C. @ 7.00 mm Hg
melting_point: 31.5 °C
solubility: 0.000664 mg/mL at 25 °C
Descriptions:
pubchem: Guaiazulene is a sesquiterpene. It derives from a hydride of a guaiane.
chembl: GUAIAZULEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Guaiazulene, also azulon or 1,4-dimethyl-7-isopropylazulene, is a dark blue crystalline hydrocarbon. A derivative of azulene, guaiazulene is a bicyclic sesquiterpene that is a constituent of some essential oils, mainly oil of guaiac and chamomile oil, which also serve as its commercial sources. Various soft corals also contain guaiazulene as a principal pigment. Its low melting point makes guaiazulene difficult to handle, in contrast to the crystalline nature of the parent azulene. The electronic structure (and colors) of guaiazulene and azulene are very similar.