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Showing NP-Card for p-Menth-1-en-4-ol (NP0001200)

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Record Information
Version2.0
Created at2012-09-11 20:51:24 UTC
Updated at2024-09-03 04:21:54 UTC
NP-MRD IDNP0001200
Natural Product DOIhttps://doi.org/10.57994/2664
Secondary Accession NumbersNone
Natural Product Identification
Common Namep-Menth-1-en-4-ol
DescriptionP-Menth-1-en-4-ol, also known as terpinen-4-ol, 1-para-menthen-4-ol or p-Menth-1-en-4-ol or 4-carvomenthenol, is an isomer of terpineol. It belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. ±-Terpinene-4-ol is a hydrophobic, largely neutral molecule that is essentially insoluble in water. It has a peppery, spicy, musty, citrus odor and a cooling woody or spicy taste. ±-Terpinene-4-ol is widely used as a flavoring agent and as a masking agent in cosmetics. ±-Terpinene-4-ol is a natural product that can be found in a number of plants, such as allspice, anise, apple, basil, cardamom, cinnamon and Melaleuca alternifolia (also called tea tree) and is the main bioactive component of tea tree oil (PMID 22083482 ). ±-Terpinene-4-ol is also one of the monoterpenes found in cannabis plants (PMID:6991645 ). Terpinen-4-ol is a potent bactericidal agent that also possess antifungal properties. In particular, it has shown in vitro activity against Staphylococcus aureus and C. Albicans (PMID:27275783 ). It has also been shown that combining this natural substance and conventional drugs may help treat resistant yeast and bacterial infections. Several studies have suggested that terpinen-4-ol induces antitumor effects by selectively causing necrotic cell death and cell-cycle arrest in melanoma cell lines, or by triggering caspase-dependent apoptosis in human melanoma cells (PMID:27275783 ).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0001200 (p-Menth-1-en-4-ol)

Terpinen-4-ol
  Mrv1652305271900252D          
  Mrv0541 01161316072D          
 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
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3D MOL for NP0001200 (p-Menth-1-en-4-ol)

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3D SDF for NP0001200 (p-Menth-1-en-4-ol)
Terpinen-4-ol
  Mrv1652305271900252D          
  Mrv0541 01161316072D          
 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1(O)CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3

> <INCHI_KEY>
WRYLYDPHFGVWKC-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.704458168600958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3302049676666665

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999288199495165

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6121113415408138

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.3079

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpinen-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0001200 (p-Menth-1-en-4-ol)
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PDB for NP0001200 (p-Menth-1-en-4-ol)
HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Terpinen-4-ol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.928   3.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.427   4.976   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.057   3.670   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   10                                             
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0001200 (p-Menth-1-en-4-ol)
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SMILES for NP0001200 (p-Menth-1-en-4-ol)
CC(C)C1(O)CCC(C)=CC1
Download
INCHI for NP0001200 (p-Menth-1-en-4-ol)
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
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View in JSmol
Synonyms
ValueSource
(+-)-p-Menth-1-en-4-olChEBI
1-Isopropyl-4-methylcyclohex-3-en-1-olChEBI
1-Menthene-4-olChEBI
1-Methyl-4-isopropyl-1-cyclohexen-4-olChEBI
1-p-Menthen-4-olChEBI
1-Para-menthen-4-olChEBI
1-Terpinen-4-olChEBI
4-CarvomenthenolChEBI
4-Methyl-1-(1-methylethyl)-3-cyclohexen-1-olChEBI
4-Methyl-1-isopropyl-3-cyclohexen-1-olChEBI
alpha-Terpinen-4-olChEBI
Terpene-4-olChEBI
Terpin-4-en-1-olChEBI
Terpinen-4-olChEBI
Terpinene-4-olChEBI
Terpinenol-4ChEBI
Terpineol-4ChEBI
a-Terpinen-4-olGenerator
Α-terpinen-4-olGenerator
1-Isopropyl-4-methyl-3-cyclohexen-1-olHMDB
4-TerpineolHMDB
alpha -Terpinen-4-olHMDB
FEMA 2248HMDB
OriganolHMDB
p-Menth-1-en-4-olChEBI
(R)-1-Isopropyl-4-methyl-3-cyclohexen-1-olMeSH
Chemical FormulaC10H18O
Average Mass154.2530 Da
Monoisotopic Mass154.13577 Da
IUPAC Name4-methyl-1-(propan-2-yl)cyclohex-3-en-1-ol
Traditional Nameterpinen-4-ol
CAS Registry Number562-74-3
SMILES
CC(C)C1(O)CCC(C)=CC1
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3
InChI KeyWRYLYDPHFGVWKC-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-25View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-25View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)bgnzk@missouri.eduSumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USADr. Bharat Goel2024-06-25View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-05-28View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-05-28View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abies sachalinensis
Abies sibirica
Achillea abrotanoides
Achillea ageratum
Achillea fragrantissima
Achillea grandifolia
Achillea millefolium
Achillea nana
Achyrospermum africanum
Acorus gramineus
Actinodium cunninghamii
Aegle marmelos
Aframomum angustifolium
Aframomum melegueta
Aloysia citrodora
Alpinia chinensis
Alpinia conchigera
Alpinia galangaPlant
Alpinia latilabris
Alpinia zerumbet
Ambrosia artemisiifolia
Ananas comosus
Anethum graveolensFooDB
Anthriscus nitida
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Fredy A. Van Wassenhove, Patrick J. Dirinck, Niceas M. Schamp, and Georges A. Vulsteke. Effect of...
Apium graveolens var. rapaceumFooDB
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Artemisia absinthium
Artemisia alba
Artemisia annua
Artemisia arborescens
Artemisia austriaca
Artemisia carvifolia
Artemisia douglasiana
Artemisia dubia
Artemisia halophila
Artemisia herba-alba
Artemisia lagocephala
Artemisia salsoloides
Artemisia scoparia
Artemisia sericea
Artemisia sieberi
Artemisia thuscula
Artemisia tridentata
Artemisia vulgaris
Arum maculatum
Asarum asperum
Asarum canadense
Aster scaber
Athamanta macedonica
Aucoumea klaineana
Austrobaileya scandens
Austromyrtus dulcis
Averrhoa carambola
Baccharis dracunculifolia
Baccharis linearifolia
Bellis perennis
Betonica macrantha
Boswellia sacra
Bothriochloa bladhii
Brassica oleracea var. botrytisFooDB
    • L. Valettea X. Fernandez, S. Poulain, A.-M. Loiseau, L. Lizzani-Cuvelier, R. Levieil, L. Restier....
Brassica oleracea var. capitataFooDB
Bunium persicum
Bupleurum fruticescens
Bupleurum fruticosum
Bupleurum gibraltaricum
Caesulia axillaris
Callistemon linearis
Callistemon rigidus
Callitropsis nootkatensis
Calyptranthes spruceana
Canella winterana
Cannabis sativa
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
Carica papaya L.FooDB
Carthamus tinctoriusFooDB
Carum carviFooDB
Cedronella canariensis
Chaerophyllum aksekiense
Chamaecyparis formosensis
Chamaecyparis obtusa
Chamaecyparis pisifera
Chiliadenus lopadusanus
Chromolaena odorata
Chrysanthemum indicum
Chrysanthemum morifolium
Cinnamomum aromaticumFooDB
Cinnamomum burmanni
Cinnamomum verumFooDB
Cistus incanus
Citrus aurantiifoliaFooDB
Citrus aurantium
Citrus iyo
Citrus junos
Citrus limonFooDB
Citrus medica
Citrus reticulataFooDB
Citrus sinensis
Citrus wilsonii
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cleistopholis patens
Cleonia lusitanica
Clinopodium carolinianum
Clinopodium grandiflorum
Clinopodium serpyllifolium
Commiphora gurreh
Coriandrum sativum
Coriandrum sativum L.FooDB
Corymbia maculata
Crocus sativusFooDB
Croton conduplicatus
Cryptocarya cunninghamii
Cryptomeria japonica
Cuminum cyminumFooDB
Cupressus sempervirens
Curcuma pierreana
Cymbopogon flexuosus
Dacrydium nausoriense
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
    • David M. Alabran, Howard R. Moskowitz, and Ahmed F. Mabrouk. Carrot-Root Oil Components and Their...
Diplotaenia cachrydifolia
Echinophora tenuifolia
Echinophora tournefortii
Elettaria cardamomumFooDB
Elsholtzia ciliata
Elsholtzia fruticosa
Elsholtzia pilosa
Entandrophragma cylindricum
Ephedra sinica
Espeletia timotensis
Eucalyptus apodophylla
Eucalyptus brassiana
Eucalyptus bridgesiana
Eucalyptus camaldulensis
Eucalyptus crenulata
Eucalyptus dealbata
Eucalyptus globulus
Eucalyptus nitens
Eucalyptus pulverulenta
Eucalyptus radiata
Eucalyptus sideroxylon
Eucalyptus sparsa
Eucalyptus triflora
Ferulago nodosa
Foeniculum vulgareFooDB
Forsythia viridissima
Glehnia littoralis
Glycyrrhiza glabra
Grindelia pulchella
Hamamelis virginiana
Hedychium coronarium
Hedychium spicatum
Hedyosmum bonplandianum
Helianthus annuus L.FooDB
Helichrysum odoratissimum
Heracleum dissectum
Hesperocyparis macrocarpaPlant
Hesperozygis rhododon
Heterotheca subaxillaris
Hippia frutescens
Homalomena occulta
Houttuynia cordata
Hyptis goyazensis
Hyptis suaveolens
Hyssopus officinalis L.FooDB
Illicium verumFooDB
Juniperus communis
Juniperus excelsa
Juniperus foetidissima
Juniperus jaliscana
Juniperus monticola
Juniperus phoenicea
Kunzea salina
Laggera alata
Lagoecia cuminoides
Larix gmelini
Larix lyallii
Larix sibirica
Laurus nobilis
Laurus nobilis L.FooDB
Lavandula angustifolia
Lavandula latifolia
Lavandula stoechas
Lepechinia chamaedryoides
Lepechinia floribunda
Levisticum officinaleFooDB
Libocedrus bidwillii
Lindera neesiana
Lippia javanica
Lippia origanoides
Liquidambar formosana
Liquidambar styraciflua
Litchi chinensis
Litsea glaucescens
Matricaria chamomilla
Melaleuca alternifolia
Melaleuca armillaris
Melaleuca linariifolia
Melaleuca uncinata
Melissa officinalis
Mentha arvensis
Mentha piperita
Mentha rotundifolia
Mentha spicataFooDB
Mentha x piperitaFooDB
Micromeria biflora
Micromeria cristata
Micromeria sinaica
Micromeria varia
Mikania cordifolia
Minthostachys andina
Monarda citriodora
Monarda fistulosa
Montanoa tomentosa
Mosla chinensis
Myrcianthes cisplatensis
Myristica fragransFooDB
Myrrhis odorata
Myrtus communis
Nelumbo nucifera
Nepeta nepetella
Nepeta nuda
Nepeta racemosa
Nigella sativa
Ocimum americanum
Ocimum basilicumFooDB
Ocimum campechianum
Ocimum gratissimum
Ocimum kilimandscharicum
Ocimum tenuiflorum
Oenanthe aquatica
Origanum acutidens
Origanum hypericifolium
Origanum majoranaFooDB
Origanum majoricum
Origanum minutiflorum
Origanum onitesFooDB
Origanum ramonense
Origanum sipyleum
Origanum syriacum
Origanum vulgareFooDB
Osbornia octodonta
Paeonia lactiflora
Parthenium confertum
Pelargonium quercifolium
Persea americana
Petroselinum crispumFooDB
Peucedanum zenkeri
Picea glehnii
Picea rubens
Picea schrenkiana
Pimenta dioicaFooDB
Pimenta racemosa
Pimpinella anisum
Pinus densiflora
Pinus pumila
Pinus sylvestris
Piper aduncum
Piper arboreum
Piper auritum
Piper guineense
Piper nigrum
Piper nigrum L.FooDB
Piper sylvestre
Pistacia lentiscus
Pistacia vera
Pityophthorus pityographus
Platycladus orientalis
Plumeria rubra
Polygala senega
Porophyllum ruderale
Psiadia altissima
Psidium salutare
Rhododendron mucronulatum
Ribes nigrumFooDB
Rosa damascena
Salvia absconditiflora
Salvia africana-lutea
Salvia caespitosa
Salvia columbariae
Salvia cuspidata
Salvia dorisiana
Salvia fruticosa
Salvia hydrangea
Salvia officinalisFooDB
Salvia rosmarinusFooDB
Salvia sahendica
Salvia sclarea
Sambucus nigraFooDB
Santolina chamaecyparissus
Santolina insularis
Santolina rosmarinifolia
Satureja cuneifolia
Satureja hortensis L.FooDB
Satureja montanaFooDB
Satureja thymbra
Schinus molle
Scutellaria baicalensis
Senna alexandrina
Sequoia sempervirens
Sequoiadendron giganteum
Sideritis athoa
Sideritis perfoliata
Sideritis romana
Sideritis tragoriganum
Solanum tuberosum
Solidago odora
Sphagneticola trilobata
Spondias mombin
Stachys aegyptiaca
Stachys glutinosa
Steganotaenia araliacea
Swertia japonica
Syzygium aromaticumFooDB
Tagetes minuta
Tamarindus indicaFooDB
Tanacetum parthenium
Tanacetum vulgare
Tessaria fastigiata
Tetradenia riparia
Teucrium kotschyanum
Teucrium montanum
Teucrium polium
Teucrium salviastrum
Thuja occidentalis
Thuja plicata
Thujopsis dolabrata
Thymbra capitata
Thymbra spicata
Thymus cilicicus
Thymus fedtschenkoi
Thymus longicaulis
Thymus marschallianus
Thymus quinquecostatus
Thymus satureioides
Thymus sibthorpii
Thymus sipyleus
Thymus vulgarisFooDB
Thymus zygioides
Tithonia diversifolia
Trachyspermum ammi
Trachyspermum roxburghianum
Trichostema dichotomum
Trichostema lanceolatum
Umbellularia californica
Uvariopsis tripetala
Vaccinium corymbosum
Valeriana officinalis
Virola surinamensis
Vitex agnus-castus
Vitex negundo
Vitis rotundifolia
Vitis vinifera
Xenophyllum poposum
Xylopia aromatica
Zanthoxylum bungeanum
Zanthoxylum chalybeum
Zanthoxylum simulans
Zingiber montanum
Zingiber officinaleFooDB
Zingiber zerumbet
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentMenthane monoterpenoids  
Alternative Parents
Substituents
  • P-menthane monoterpenoid
    • 

  • Monocyclic monoterpenoid
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.26Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.5 g/LALOGPS
logP2.81ALOGPS
logP2.33ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)20ChemAxon
pKa (Strongest Basic)-0.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.31 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0035833  
DrugBank IDDB12816  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014601  
KNApSAcK IDC00029544  
Chemspider ID10756  
KEGG Compound IDC17073  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11230  
PDB IDNot Available
ChEBI ID78884  
Good Scents IDNot Available
References
General References
  1. Wu CS, Chen YJ, Chen JJ, Shieh JJ, Huang CH, Lin PS, Chang GC, Chang JT, Lin CC: Terpinen-4-ol Induces Apoptosis in Human Nonsmall Cell Lung Cancer In Vitro and In Vivo. Evid Based Complement Alternat Med. 2012;2012:818261. doi: 10.1155/2012/818261. Epub 2011 Jun 20. [PubMed:21760828  ] 
  2.  (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. . 
  3. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.