Results for:
chemical Classification: aromatic compounds

2-methoxy-5-methylthiophene

Compound Details

Synonymous names
2-Methoxy-5-methylthiophene
Thiophene, 2-methoxy-5-methyl-
31053-55-1
SCHEMBL434813
2-Methoxy-5-methylthiophene #
DTXSID50185013
RULFUZCLYMDADI-UHFFFAOYSA-N
DA-07074
Microorganism:

Yes

IUPAC name2-methoxy-5-methylthiophene
SMILESCC1=CC=C(S1)OC
InchiInChI=1S/C6H8OS/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
FormulaC6H8OS
PubChem ID141615
Molweight128.19
LogP2.3
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds ethers heterocyclic compounds sulfur compounds thiols

mVOC Specific Details


Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaPseudomonas AeruginosaMOPS glucose+EZSPME, GC-MSno
ProkaryotaPseudomonas AeruginosaTSASPME, GC-MSno
ProkaryotaRhodococcus ErythropolisTSASPME, GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno


2-methylfuran-3-thiol

Mass-Spectra

Compound Details

Synonymous names
2-Methyl-3-furanthiol
28588-74-1
2-Methylfuran-3-thiol
3-FURANTHIOL, 2-METHYL-
2-methyl-3-furanethiol
2-Methyl-3-mercaptofuran
2-Methyl-3-furylthiol
2-Methyl-3-furylmercaptan
3-Mercapto-2-methylfuran
2-methyl-furan-3-thiol
FEMA No. 3188
2-methyl-3-sulfanylfuran
2-methyl-3-mercapto-furan
2-Methyl, 3-furanethiol
Furan-3-thiol, 2-methyl
DTXSID5047118
N21RW1N179
Oxycyclothione 030
EINECS 249-094-7
UNII-N21RW1N179
methyl furanthiol
MFCD00010280
2-methyluran-3-thiol
2-methyl-3-furan thiol
SCHEMBL691744
CHEMBL3188696
DTXCID3027118
FEMA 3188
2-Methyl-3-furanthiol (90%)
CHEBI:167074
METHYL-3-FURANTHIOL, 2-
Tox21_302709
2-Methyl-3-furanthiol, 95%, FG
2-Methyl-3-furanthiol (90per cent)
AKOS015897434
2-METHYL-3-FURYLTHIOL [FHFI]
CS-W011245
SB60941
2-Methyl-3-furanthiol, technical grade
NCGC00256792-01
AS-47693
CAS-28588-74-1
DB-021329
M1847
NS00012894
EN300-126929
F15479
Q-100360
Q27284403
Microorganism:

Yes

IUPAC name2-methylfuran-3-thiol
SMILESCC1=C(C=CO1)S
InchiInChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
FormulaC5H6OS
PubChem ID34286
Molweight114.17
LogP1.5
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers furan derivatives heterocyclic compounds sulfur compounds thiols
CHEBI-ID167074
Supernatural-IDSN0335963

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2,3-dimethylthiophene

Mass-Spectra

Compound Details

Synonymous names
2,3-Dimethylthiophene
632-16-6
Thiophene, 2,3-dimethyl-
2,3-dimethyl-thiophene
MFCD00130081
VJY61TQ8W6
2,3,Dimethylthiophene
EINECS 211-170-2
2.3-Dimethylthiophene
DIMETHYLTHIOPHENE
2,3-dirnethylthiophene
2,3-dimethyl thiophene
2,3- dimethyl-thiophene
UNII-VJY61TQ8W6
SCHEMBL113923
DTXSID50212550
BBL102631
GEO-01225
STL556434
AKOS005167027
PS-5890
SB66949
DB-021331
NS00035369
C16125
EN300-100000
A834280
W-200471
Microorganism:

Yes

IUPAC name2,3-dimethylthiophene
SMILESCC1=C(SC=C1)C
InchiInChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
FormulaC6H8S
PubChem ID34295
Molweight112.19
LogP2.4
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
Supernatural-IDSN0040033

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene

Compound Details

Synonymous names
alpha-Calacorene
21391-99-1
(S)-1-Isopropyl-4,7-dimethyl-1,2-dihydronaphthalene
(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
(1S)-4,7-dimethyl-1-(propan-2-yl)-1,2-dihydronaphthalene
DTXSID201020798
Microorganism:

Yes

IUPAC name(1S)-4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
SMILESCC1=CCC(C2=C1C=CC(=C2)C)C(C)C
InchiInChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3/t13-/m0/s1
FormulaC15H20
PubChem ID12302243
Molweight200.32
LogP4.4
Atoms15
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
CHEBI-ID88732
Supernatural-IDSN0056188-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
EukaryotaAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al. 2012
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
EukaryotaAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno


1,1,5,6-tetramethyl-2H-naphthalene

Compound Details

Synonymous names
1,1,5,6-Tetramethyl-1,2-dihydronaphthalene
WVVRPGLEZQJUSX-UHFFFAOYSA-N
Naphthalene, 1,2-dihydro-1,1,5,6-tetramethyl-
Microorganism:

Yes

IUPAC name1,1,5,6-tetramethyl-2H-naphthalene
SMILESCC1=C(C2=C(C=C1)C(CC=C2)(C)C)C
InchiInChI=1S/C14H18/c1-10-7-8-13-12(11(10)2)6-5-9-14(13,3)4/h5-8H,9H2,1-4H3
FormulaC14H18
PubChem ID6429081
Molweight186.29
LogP4.6
Atoms14
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus EpidermidisLB mediaHS-SPME/GC×GC-TOFMSno


(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Mass-Spectra

Compound Details

Synonymous names
CALAMENENE
cis-Calamenene
483-77-2
72937-55-4
(+/-)-Cadina-1,3,5-triene
Calamenene, cis-(+/-)-
5C6W67N6XM
Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-
R8O22WBF8L
UNII-5C6W67N6XM
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
(-)-Calamenene
Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R,4R)-rel-
(Z)-calamenene
1-S-cis-Calamenene
Cadina-1,3,5-triene
1S-CIS-CALAMENENE
UNII-R8O22WBF8L
CALAMENENE, (-)-
(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CALAMENENE, CIS-(-)-
IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene
DTXSID40880702
CHEBI:218611
PGTJIOWQJWHTJJ-STQMWFEESA-N
DTXSID501042907
(-)-CADINA-1,3,5-TRIENE
NS00095902
Q63398612
(1S-cis)-1,6-Dimethyl-4-(1-methylethyl)-1,2,3,4-tetrahydronaphthalene
1,2,3,4-tetrahydro-1,6-dimethyl-4(1-methylethyl)-(1s-cis)-naphthalene
Rel-(1S,4S)-4-isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
(1S,4S)-1,2,3,4-TETRAHYDRO-1,6-DIMETHYL-4-(1-METHYLETHYL)NAPHTHALENE
naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4- (1-methylethyl)-, (1S-cis)-
NAPHTHALENE, 1,6-DIMETHYL-4-(1-METHYLETHYL)-1,2,3,4-TETRAHYDRO-, (1S-Z)-
Microorganism:

Yes

IUPAC name(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCC(C2=C1C=CC(=C2)C)C(C)C
InchiInChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
FormulaC15H22
PubChem ID6429077
Molweight202.33
LogP5.1
Atoms15
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
CHEBI-ID218611
Supernatural-IDSN0284979-04

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaStreptomyces GriseusNARiu et al. 2022
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaStropharia Rugosoannulatan/aNAMueller et al. 2013
EukaryotaTrichoderma Viriden/aNAMueller et al. 2013
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaStreptomyces Caviscabiesn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
EukaryotaPhoma Sp.n/aNAStrobel et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStreptomyces GriseusTSA mediaSPME/GC-MSno
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaStreptomyces Caviscabiesn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
EukaryotaPhoma Sp.n/aSolid phase microextraction (SPME)no


(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Compound Details

Synonymous names
trans-Calamenene
(+)-trans-Calamenene
XCK5IBT7TK
Calamenene, trans-(+)-
40772-39-2
(-)-Calamenene
Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4R)-
UNII-XCK5IBT7TK
(1R,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
PGTJIOWQJWHTJJ-QWHCGFSZSA-N
Q67880179
(1S,4R)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
Microorganism:

Yes

IUPAC name(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCC(C2=C1C=CC(=C2)C)C(C)C
InchiInChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1
FormulaC15H22
PubChem ID6429022
Molweight202.33
LogP5.1
Atoms15
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
Supernatural-IDSN0284979-03

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al. 2012
EukaryotaAspergillus UstusNAPolizzi et al. 2012
ProkaryotaLactiplantibacillus PlantarumChen et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno
EukaryotaAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS no
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno


1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene

Compound Details

Synonymous names
(-)-alpha-curcumene
l-alpha-Curcumene
4176-17-4
(R)-(-)-curcumene
(R)-curcumene
(R)-(-)-alpha-curcumene
1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene
4-[(1R)-1,5-dimethylhex-4-enyl]-1-methylbenzene
Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, (R)-
CHEBI:10225
L-a-Curcumene
(R)-ar-Curcumene
(-)-a-Curcumene
(R)-(-)-a-Curcumene
CHEMBL469717
DTXSID50194584
C09649
(R)-1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene
Q27108606
Microorganism:

No

IUPAC name1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]benzene
SMILESCC1=CC=C(C=C1)C(C)CCC=C(C)C
InchiInChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1
FormulaC15H22
PubChem ID442360
Molweight202.33
LogP5.4
Atoms15
Bonds4
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
CHEBI-ID10225
Supernatural-IDSN0394643-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCoriolus Versicolorcolonized beetleGuevara et al. 2000
EukaryotaGanoderma Adspersumcolonized beetleGuevara et al. 2000
EukaryotaPiptoporus Betulinuscolonized beetleGuevara et al. 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCoriolus Versicolorsteam destillation, GC-Mno
EukaryotaGanoderma Adspersumsteam destillation, GC-Mno
EukaryotaPiptoporus Betulinussteam destillation, GC-Mno


1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

Mass-Spectra

Compound Details

Synonymous names
(+)-Cuparene
Cuparene
16982-00-6
(R)-Cuparene
(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
Cuparene, (+)-
56324-31-3
(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene
24IR5X2B93
Toluene, p-(1,2,2-trimethylcyclopentyl)-, (R)-(+)-
Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (R)-
UNII-24IR5X2B93
EINECS 241-061-5
1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene #
(R)-1-(p-Tolyl)-1,2,2-trimethylcyclopentane
DTXSID70168762
CHEBI:167407
MFCD00043118
AKOS015914036
LMPR0103140001
SB46933
TS-10159
NS00021037
J-010581
(+)-Cuparene, >=99.0% (sum of enantiomers, GC)
Q27253858
Benzene, 1-methyl-4-(1,2,2-trimethylcyclopentyl)-, (theta)-
BENZENE, 1-METHYL-4-(1,2,2-TRIMETHYLCYCLOPENTYL)-, (.THETA.)-
Microorganism:

No

IUPAC name1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
SMILESCC1=CC=C(C=C1)C2(CCCC2(C)C)C
InchiInChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
FormulaC15H22
PubChem ID86895
Molweight202.33
LogP5.5
Atoms15
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids terpenes
CHEBI-ID167407
Supernatural-IDSN0348755-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaAspergillus FischeriNADickschat et al. 2018
EukaryotaLaccaria Bicolorn/aNAMueller et al. 2013
EukaryotaPaxillus Involutusn/aNAMueller et al. 2013
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaAspergillus Fischerimedium 129CLSA-GCMSno
EukaryotaLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPaxillus InvolutusMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaGanoderma LucidumnaGC/MSno


5-prop-2-enyl-1,3-benzodioxole

Mass-Spectra

Compound Details

Synonymous names
safrole
94-59-7
Safrol
5-Allyl-1,3-benzodioxole
Shikimole
Shikomol
Sassafras
Safrene
Safrole MF
Shikimol
1,3-Benzodioxole, 5-(2-propenyl)-
Allylcatechol methylene ether
5-(2-Propenyl)-1,3-benzodioxole
m-Allylpyrocatechin methylene ether
4-Allyl-1,2-methylenedioxybenzene
Allylpyrocatechol methylene ether
3,4-(Methylenedioxy)allylbenzene
4-Allylpyrocatechol formaldehyde acetal
5-prop-2-enyl-1,3-benzodioxole
1-Allyl-3,4-methylenedioxybenzene
Allyldioxybenzene methylene ether
RCRA waste number U203
Caswell No. 729
1,2-Methylenedioxy-4-allylbenzene
Benzene, 4-allyl-1,2-(methylenedioxy)-
1,3-Benzodioxole, 5-allyl-
CCRIS 553
NSC 11831
Benzene, 1,2-methylenedioxy-4-allyl-
HSDB 2653
EINECS 202-345-4
EPA Pesticide Chemical Code 097901
UNII-RSB34337V9
BRN 0136380
CHEBI:8994
3,4-methylenedioxy-allylbenzene
3-(3,4-Methylenedioxyphenyl)prop-1-ene
DTXSID0021254
AI3-00514
RSB34337V9
NSC-11831
4-Allyl-1,2-(methylenedioxy)benzene
DTXCID601254
(Allyldioxy)benzene methylene ether
5-19-01-00553 (Beilstein Handbook Reference)
NSC11831
1,2-methylenedioxy-4-allyl-Benzene
1-Allyl-3,4-(methylenedioxy)benzene
(1,2-(Methylenedioxy)-4-allyl)benzene
M-ALLYL PYROCATECHINMETHYLENE ETHER
SAFROLE (IARC)
SAFROLE [IARC]
1,3-Benzodioxole, 5-(2-propen-1-yl)-
3-[(3,4-Methylenedioxy)phenyl]-1-propene
5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
SAFROLE (USP-RS)
SAFROLE [USP-RS]
5-allyl-benzo(1,3)dioxole
5-allyl-benzo[1,3]dioxole
Safroles
Safrols
CAS-94-59-7
[1,2-(Methylenedioxy)-4-allyl]benzene
RCRA waste no. U203
Safrol glass
5-allylbenzo[d][1,3]dioxole
4 Allyl 1,2 methylenedioxybenzene
4-Allyl-1,2-methylenedioxybenzenes
Alda-89
Spectrum_001446
Safrole, >=97%
1, 5-allyl-
SAFROLE [MI]
Spectrum2_000775
Spectrum3_001105
Spectrum4_001939
Spectrum5_000843
5-Allylbenzo[1,3]dioxole
1, 5-(2-propenyl)-
5-allyl-benzo-1,3-dioxole
SCHEMBL56828
BSPBio_002810
KBioGR_002319
KBioSS_001926
MLS001056251
DivK1c_001022
SPECTRUM1503620
SPBio_000850
3,4-Methylenedioxy-allybenzene
Safrole, 10mg/ml in Methanol
CHEMBL242273
5-?Allyl-?1,3-?benzodioxole
SCHEMBL13045858
HMS503M05
KBio1_001022
KBio2_001926
KBio2_004494
KBio2_007062
KBio3_002030
NINDS_001022
HMS1922E22
NCI-C00362
3, 4-(Methylenedioxy)allylbenzene
1-Allyl,3,4-methylenedioxy benzene
Tox21_202439
Tox21_300520
MFCD00005841
1,2-(Methylenedioxy)-4-allylbenzene
WLN: T56 BO DO CHJ G2U1
(E)5-1-Propenyl]-1,3-benzodioxole
AKOS016017163
1, 2-(Methylenedioxy)-4-allylbenzene
4-?Allyl-?1,2-?methylenedioxybenzene
4-Allyl-1, 2-(methylenedioxy)benzene
5-Allyl-1,3-benzodioxolerlet DS Base
CCG-214763
FS-3451
SDCCGMLS-0066708.P001
3-(3,4-methylendioxyphenyl)-1-propene
5-(2-propen-1-yl)-1,3-benzodioxole
IDI1_001022
USEPA/OPP Pesticide Code: 097901
NCGC00091122-01
NCGC00091122-02
NCGC00091122-03
NCGC00091122-04
NCGC00091122-05
NCGC00091122-06
NCGC00091122-07
NCGC00254416-01
NCGC00259988-01
AC-34312
SMR001216599
5-(2-Propenyl)-1,3-benzodioxole, 9CI
4-Allyl-1,2-(methylenedioxy)benzene, 8CI
DB-057512
NS00017606
Q412424
SR-05000002392
Safrole, certified reference material, TraceCERT(R)
SR-05000002392-1
BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE
4-Allyl-1,2-methylenedioxybenzene; 5-Prop-2-enyl-1,3-benzodioxole
InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H
Microorganism:

No

IUPAC name5-prop-2-enyl-1,3-benzodioxole
SMILESC=CCC1=CC2=C(C=C1)OCO2
InchiInChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
FormulaC10H10O2
PubChem ID5144
Molweight162.18
LogP3
Atoms12
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids ethers heterocyclic compounds cyclic ethers phenylpropenes
CHEBI-ID8994
Supernatural-IDSN0474521

mVOC Specific Details

Boiling Point
DegreeReference
235 °C peer reviewed
Volatilization
The Henry's Law constant for safrole is estimated as 9.1X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that safrole is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 5.3 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 42 days(SRC). Safrole's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Safrole is not expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 0.0706 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ohe S; Computer Aided Data Book of Vapor Pressure. Data Book Publ. Co., Tokyo, Japan (1976)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for safrole can be estimated to be 300(SRC). According to a classification scheme(2), this estimated Koc value suggests that safrole is expected to have moderate mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0706 mm Hg at 25 deg C /Extrapolated/Ohe S; Computer Aided Data Book of Vapor Pressure. Data Book Publ. Co., Tokyo, Japan (1976)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one

Mass-Spectra

Compound Details

Synonymous names
hesperetin
Hesperitin
520-33-2
3',5,7-Trihydroxy-4'-methoxyflavanone
(-)-hesperetin
(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
YSO2
41001-90-5
5,7,3'-Trihydroxy-4'-methoxyflavanone
Cyanidanon 4'-methyl ether 1626
NSC 57654
Prestwick_908
(-)-(S)-hesperetin
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
NSC-57654
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
Eriodictyol 4'-monomethyl ether
CHEBI:28230
Q9Q3D557F1
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
MFCD00075646
(2S)-hesperetin
(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
(2s)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydro-4h-1-Benzopyran-4-One
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
EINECS 208-290-2
Hesperitine
UNII-Q9Q3D557F1
(S)-Hesperetin
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
(2S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one (Hesperetin)
6JP
TNP00238
(+-)-Hesperetin
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
4'-Methoxy-3',5,7-trihydroxyflavanone
Spectrum_000181
HESPERETIN [MI]
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Prestwick0_000124
Prestwick1_000124
Prestwick2_000124
Prestwick3_000124
Spectrum2_001793
Spectrum3_001104
Spectrum4_001935
Spectrum5_000683
HESPERETIN [FHFI]
HESPERETIN [INCI]
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone
Oprea1_828704
SCHEMBL39833
BSPBio_000168
BSPBio_002808
KBioGR_002311
KBioSS_000661
SPECTRUM310012
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN)
MLS002154205
BIDD:ER0512
DivK1c_001039
SPBio_001745
SPBio_002107
BPBio1_000186
CHEMBL399121
DTXSID4022319
FEMA NO. 4313
BCBcMAP01_000087
BDBM23418
GTPL10953
HMS503O19
KBio1_001039
KBio2_000661
KBio2_003229
KBio2_005797
KBio3_002028
NINDS_001039
HMS1568I10
HMS2095I10
HMS2230M09
HMS3649H22
HMS3884N11
NP-13
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
BCP28273
HY-N0168
BBL104011
CCG-38441
LMPK12140003
s2308
STL557824
AKOS016339567
AC-7970
DB01094
KS-5307
SDCCGMLS-0066605.P001
IDI1_001039
SMP1_000148
NCGC00016482-01
NCGC00016482-02
NCGC00016482-03
NCGC00016482-04
NCGC00142415-01
NCGC00142415-02
1ST40171
5,7, 3'-Trihydroxy-4'-methoxyflavanone
CAS-520-33-2
SMR001233491
Flavanone, 3',5,7-trihydroxy-4'-methoxy-
H0721
Hesperitin; Hesperin; YSO2; Prestwick_908
NS00014845
SW197026-2
C01709
H10029
A828900
Discontinued. Please see H289480 or H289501
Q411310
SR-01000946723
SR-01000946723-1
BRD-K30553453-001-05-8
BRD-K30553453-001-08-2
Flavanone, 3',5, 7-trihydroxy-4'-methoxy- (VAN)
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)
(S)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one;Hesperetin
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
2,3-DIHYDRO-5,7-DIHYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE
Microorganism:

No

IUPAC name(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
InchiInChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
FormulaC16H14O6
PubChem ID72281
Molweight302.28
LogP2.4
Atoms22
Bonds2
H-bond Acceptor6
H-bond Donor3
Chemical Classificationaromatic compounds glycosides benzenoids ethers ketones phenols
CHEBI-ID28230
Supernatural-IDSN0006614-01

mVOC Specific Details

1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003469
Massbank Spectrum MSBNK-BS-BS003470
Massbank Spectrum MSBNK-BS-BS003471
Massbank Spectrum MSBNK-BS-BS003472
Massbank Spectrum MSBNK-BS-BS003473
Massbank Spectrum MSBNK-BS-BS003474
Massbank Spectrum MSBNK-Fiocruz-FIO00130
Massbank Spectrum MSBNK-Fiocruz-FIO00131
Massbank Spectrum MSBNK-Fiocruz-FIO00132
Massbank Spectrum MSBNK-Fiocruz-FIO00133
Massbank Spectrum MSBNK-Fiocruz-FIO00134
Massbank Spectrum MSBNK-Fiocruz-FIO00135
Massbank Spectrum MSBNK-Fiocruz-FIO00136
Massbank Spectrum MSBNK-Fiocruz-FIO00137
Massbank Spectrum MSBNK-Fiocruz-FIO00138
Massbank Spectrum MSBNK-Fiocruz-FIO00139
Massbank Spectrum MSBNK-RIKEN-PR100772
Massbank Spectrum MSBNK-RIKEN-PR302864
Massbank Spectrum MSBNK-RIKEN-PR302870
Massbank Spectrum MSBNK-RIKEN-PR302876
Massbank Spectrum MSBNK-RIKEN-PR302882
Massbank Spectrum MSBNK-RIKEN-PR302888
Massbank Spectrum MSBNK-RIKEN-PR302894
Massbank Spectrum MSBNK-RIKEN-PR302900
Massbank Spectrum MSBNK-RIKEN-PR302906
Massbank Spectrum MSBNK-RIKEN-PR302912
Massbank Spectrum MSBNK-RIKEN-PR302918
Massbank Spectrum MSBNK-RIKEN-PR302924
Massbank Spectrum MSBNK-RIKEN-PR302930

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma LucidumnaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaHPLCyes


[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Compound Details

Synonymous names
(-)-Epicatechin gallate
1257-08-5
Epicatechin gallate
(-)-epicatechingallate
(-)-Epicatechin-3-O-gallate
L-Epicatechin gallate
epicatechin monogallate
(-)-Epicatechin-3-gallate
Teatannin
(-)-Epicatechin 3-O-gallate
ECG
Epicatechol, gallate
3-O-Galloylepicatechin
epicatechin-3-O-gallate
(-)-cis-3,3',4',5,7-Pentahydroxyflavane 3-gallate
3-Gallate(-)-Epicatechol
CHEMBL36327
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CHEBI:70255
92587OVD8Z
MFCD00075936
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
Epicatechin-3-galloyl ester
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester
Epicatechin 3-gallate
epi-Catechin 3-O-gallate
epicatechin gallate, (2R-cis)-isomer
NSC 636594
UNII-92587OVD8Z
NSC636594
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Epicatechol, 3-gallate, (-)-
NSC-636594
(-)epicatechingallate
Spectrum_000314
L-ECG
SpecPlus_000275
(-) epicatechin gallate
epicatechin-gallate-(-)
Spectrum2_000165
Spectrum3_000246
Spectrum4_001540
Spectrum5_000080
epicatechin gallate (ECG)
(-)-Epicatechin 3-gallate
(?)-Epicatechin 3-gallate
SCHEMBL39047
BSPBio_001632
EPICATECHOL 3-GALLATE
KBioGR_001980
KBioSS_000794
SPECTRUM210238
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-cis)-
DivK1c_006371
EPICATECHINGALLATE, L-
SPBio_000029
(-)EPICATECHIN GALLATE
MEGxp0_000810
EPICATECHIN 3-O-GALLATE
GTPL12462
KBio1_001315
KBio2_000794
KBio2_003362
KBio2_005930
KBio3_001132
DTXSID70925231
3,4,5-Trihydroxy-benzoic acid 2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
HY-N0002
BDBM50153015
CCG-38376
LMPK12020090
s3925
AKOS015965216
AC-6037
AM84365
CS-3761
MCULE-8110076741
SDCCGMLS-0066549.P001
(-)-cis-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
(-)-EPI CATECHIN-3-O-GALLATE
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate
NCGC00179135-01
NCGC00179135-02
1ST40120
AS-15722
E0890
NS00094557
SR-05000002675
Q-200002
Q5382492
SR-05000002675-1
BRD-K50660797-001-01-0
BRD-K50660797-001-03-6
(-)-Epicatechin gallate, >=98% (HPLC), from green tea
Epicatechin gallate, primary pharmaceutical reference standard
rel-(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychroman-3-yl 3,4,5-trihydroxybenzoate
(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxy-benzoic acid (2R,3R)-2-(3,4-dihydroxy-phenyl)-5,7-dihydroxy-chroman-3-yl ester
Benzoic acid, 3,4,5-trihydroxy-, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7- dihydroxy-2H-1-benzopyran-3-yl ester, (-)-cis-
Microorganism:

Yes

IUPAC name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InchiInChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
FormulaC22H18O10
PubChem ID107905
Molweight442.4
LogP1.5
Atoms32
Bonds4
H-bond Acceptor10
H-bond Donor7
Chemical Classificationaromatic compounds flavonoids ethers benzenoids esters heterocyclic compounds phenols
CHEBI-ID70255
Supernatural-IDSN0214048-04

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Compound Details

Synonymous names
(-)-Epigallocatechin gallate
EGCG
989-51-5
Epigallocatechin gallate
Epigallocatechin 3-gallate
Tea catechin
Epigallocatechin-3-gallate
Teavigo
Epigallocatechin-3-monogallate
(-)-Epigallocatechin-3-o-gallate
(-)-epigallocatechin 3-gallate
PF-EGCg 90
(-)-Epigallocatechol gallate
NVP-XAA 723
CCRIS 3729
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate
Catechin deriv.
UNII-BQM438CTEL
BQM438CTEL
epigallocatechin-3-O-gallate
CHEBI:4806
Epigallocatechingallate
Epigallocatechin-gallate
Epigallocatechol, 3-gallate, (-)-
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
CHEMBL297453
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
DTXSID1029889
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
EGCG cpd
(-)-Epigallocatechin Gallate (Standard)
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Gallic acid, 3-ester with epigallocatechol, (-)-
DTXCID80567
(-)-cis-3,3',4',5,5',7-Hexahydroxy-flavane-3-gallate
epigallo-catechin gallate
(-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate
Benzoic acid, 3,4,5-trihydroxy-, 3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester, (2R-cis)-
Benzoic acid, 3,4,5-trihydroxy-,(2R,3R)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester
CAS-989-51-5
SMR000449288
SR-01000759328
(-)-EPIGALLOCATECHIN-3-O-GALLATE (USP-RS)
(-)-EPIGALLOCATECHIN-3-O-GALLATE [USP-RS]
L-Epigallocatechin gallate
Epigallocate
Sunphenon
EPIGALOCATECHIN GALLATE
(-)-EGCG
Epigallocic acid
Teatannin II
2kdh
3oob
4awm
(-)-epigallocatechin 3-O-gallate
KDH
Epigallocatcchin Gallate
Epigallocatechol Gallate
Spectrum_000316
SpecPlus_000277
Spectrum2_000168
Spectrum3_000244
Spectrum4_001541
Spectrum5_000102
Galloyl-L-epigallocatechol
EGCG [WHO-DD]
EGCG [MI]
3-O-Galloylepigallocatechin
(-)-Epigallocatechin gallat
(-)-Epigallocatehin gallate
SCHEMBL35258
BSPBio_001628
epigallocatechin-gallate-(-)
KBioGR_002002
KBioSS_000796
SPECTRUM210239
cid_65064
MLS000758300
MLS001424000
DivK1c_006373
SPBio_000035
Epigallocatechin monogallate, B
GTPL7002
MEGxp0_001166
(-)-Epigallocatechin-3-gallate
ACon1_001054
KBio1_001317
KBio2_000796
KBio2_003364
KBio2_005932
KBio3_001128
HMS2051K21
HMS3649E08
3-O-Galloyl-(-)-epigallocatechin
EPIGALLOCATECHIN 3-O-GALLATE
Tox21_201468
Tox21_303457
BDBM50070942
CCG-38378
FR-109
HY-13653R
LMPK12030005
MFCD00075940
s2250
AKOS015918182
CS-1258
DB12116
DS-9030
EPIGALLOCATECHIN GALLATE [INCI]
MCULE-3341525983
MCULE-7760530136
NC00078
SDCCGMLS-0066550.P001
(-)-Epigallocatechin gallate, >=95%
(-)-Epigallocatechin-3-gallate; EGCG
NCGC00164319-01
NCGC00164319-02
NCGC00164319-03
NCGC00164319-04
NCGC00164319-06
NCGC00257243-01
NCGC00259019-01
(-)-Epigallocatechin gallate (85% (-)-epigallocatechin gallate, 10% (-)-epigallocatechin, 5% (-)- epicatechin gallate)
1ST40118
AC-34075
BP-30205
HY-13653
CS-0694875
E0694
NS00015163
SW197458-3
C09731
M01719
(-)-Epigallocatechin gallate, >=97.0% (HPLC)
(-)-Epigallocatechin gallate, analytical standard
A845931
Q393339
SR-01000946601
Q-100914
SR-01000759328-5
SR-01000759328-6
SR-01000946601-1
Epigallocatechin-3-gallate 1000 microg/mL in Acetonitrile
(-)-Epigallocatechin gallate, >=80% (HPLC), from green tea
Epigallocatechin gallate, primary pharmaceutical reference standard
((2R,3R)-2-(3,4,5-trihydroxyphenyl)-5,7-dihydroxy-chroman-3-yl) 3,4,5-trihydroxybenzoate
(-)-Epigallocatechin-3-O-gallate, United States Pharmacopeia (USP) Reference Standard
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl3,4,5-trihydroxybenzoate
[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 2,3,4-trihydroxybenzoate
Epigallocatechin gallate, Pharmaceutical Secondary Standard; Certified Reference Material
(-)-cis-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1(2H)-benzopyran-3-yl Gallate
(-)-EPIGALLOCATECHIN GALLATE (85% (-)-EPIGALLOCATECHIN GALLATE, 10% (-)-EPIGALLOCATECHIN, 5% (-)-EPICATECHIN GALLATE)
(-)-EPIGALLOCATECHIN-3-O-GALLATE (EGCG) (CONSTITUENT OF POWDERED DECAFFEINATED GREEN TEA EXTRACT)
(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl-3,4,5-trihydroxybenzoate
(2R-cis)-3,4-Dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl 3,4,5-Trihydroxybenzoate
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]3,4,5-trihydroxybenzoate
2041570-28-7
3,4-Dihydro-5,7-dihydroxy-2R-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3R-yl-3,4,5-trihydroxybenzoate
Microorganism:

Yes

IUPAC name[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILESC1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InchiInChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
FormulaC22H18O11
PubChem ID65064
Molweight458.4
LogP1.2
Atoms33
Bonds4
H-bond Acceptor11
H-bond Donor8
Chemical Classificationaromatic compounds flavonoids ethers benzenoids esters heterocyclic compounds phenols
CHEBI-ID4806
Supernatural-IDSN0413964-04

mVOC Specific Details

Massbank-Links
Massbank Spectrum MSBNK-BGC_Munich-RP017901
Massbank Spectrum MSBNK-BGC_Munich-RP017902
Massbank Spectrum MSBNK-BGC_Munich-RP017903
Massbank Spectrum MSBNK-BGC_Munich-RP017911
Massbank Spectrum MSBNK-BGC_Munich-RP017912
Massbank Spectrum MSBNK-BGC_Munich-RP017913
Massbank Spectrum MSBNK-BS-BS003896
Massbank Spectrum MSBNK-BS-BS003897
Massbank Spectrum MSBNK-BS-BS003898
Massbank Spectrum MSBNK-BS-BS003899
Massbank Spectrum MSBNK-BS-BS003900
Massbank Spectrum MSBNK-BS-BS003901
Massbank Spectrum MSBNK-LCSB-LU080801
Massbank Spectrum MSBNK-LCSB-LU080803
Massbank Spectrum MSBNK-LCSB-LU080804
Massbank Spectrum MSBNK-LCSB-LU080851
Massbank Spectrum MSBNK-LCSB-LU080852
Massbank Spectrum MSBNK-LCSB-LU080853
Massbank Spectrum MSBNK-LCSB-LU080854
Massbank Spectrum MSBNK-LCSB-LU080855
Massbank Spectrum MSBNK-LCSB-LU080856
Massbank Spectrum MSBNK-RIKEN-PR302550
Massbank Spectrum MSBNK-RIKEN-PR302556
Massbank Spectrum MSBNK-RIKEN-PR302562
Massbank Spectrum MSBNK-RIKEN-PR302568
Massbank Spectrum MSBNK-RIKEN-PR302574
Massbank Spectrum MSBNK-RIKEN-PR302580
Massbank Spectrum MSBNK-RIKEN-PR302586
Massbank Spectrum MSBNK-RIKEN-PR302592
Massbank Spectrum MSBNK-RIKEN-PR302598
Massbank Spectrum MSBNK-RIKEN-PR302604
Massbank Spectrum MSBNK-RIKEN-PR302610
Massbank Spectrum MSBNK-RIKEN-PR302616
Massbank Spectrum MSBNK-RIKEN-PR306209
Massbank Spectrum MSBNK-RIKEN-PR306215
Massbank Spectrum MSBNK-RIKEN-PR306221
Massbank Spectrum MSBNK-RIKEN-PR306227
Massbank Spectrum MSBNK-RIKEN-PR306233
Massbank Spectrum MSBNK-RIKEN-PR306239
Massbank Spectrum MSBNK-RIKEN-PR306245
Massbank Spectrum MSBNK-RIKEN-PR306251
Massbank Spectrum MSBNK-RIKEN-PR306257
Massbank Spectrum MSBNK-RIKEN-PR306263
Massbank Spectrum MSBNK-RIKEN-PR306269
Massbank Spectrum MSBNK-RIKEN-PR306275
Massbank Spectrum MSBNK-RIKEN-PR308799
Massbank Spectrum MSBNK-RIKEN-PR310494
Massbank Spectrum MSBNK-Univ_Toyama-TY000083

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


1-methoxy-4-[(E)-prop-1-enyl]benzene

Mass-Spectra

Compound Details

Synonymous names
ANETHOLE
trans-Anethole
4180-23-8
104-46-1
(E)-Anethole
p-Propenylanisole
(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene
Anise camphor
Isoestragole
4-Propenylanisole
Monasirup
Anethol
cis-Anethol
(E)-p-Propenylanisole
trans-p-Propenylanisole
trans-Anethol
p-Anethole
Anethole, trans
Anisole, p-propenyl-
1-Methoxy-4-(prop-1-en-1-yl)benzene
1-methoxy-4-[(E)-prop-1-enyl]benzene
(E)-Anethol
Aniskampfer
Anethole, trans-
trans-1-p-Anisylpropene
p-1-Propenylanisole
(E)-1-(4-Methoxyphenyl)propene
1-Methoxy-4-propenylbenzene
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
4-Methoxypropenylbenzene
trans-4-(1-Propenyl)anisole
FEMA No. 2086
Benzene, 1-methoxy-4-(1-propenyl)-
(E)-1-Methoxy-4-(1-propenyl)benzene
trans-p-Methoxy-beta-methylstyrene
1-Methoxy-4-(1-propenyl)benzene
4-Methoxy-1-propenylbenzene
p-Propenylphenyl methyl ether
Propene, 1-(p-methoxyphenyl)-
t-anethole
1-Propene, 1-(4-methoxyphenyl)-
Anethole (natural)
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
trans-1-Methoxy-4-(1-propenyl)benzene
trans-p-Anethole
Benzene, 1-methoxy-4-(1E)-1-propenyl-
NSC 4018
MFCD00009284
Q3JEK5DO4K
NSC-209529
1-Methoxy-4-(1E)-1-propen-1-ylbenzene
Benzene, 1-methoxy-4-(1-propen-1-yl)-
p-Methoxy-.beta.-methylstyrene
50770-19-9
DTXSID9020087
Trans-Anethole ((E)-Anethole)
CHEBI:35616
NSC4018
Anethole (NF)
Anethole [NF]
(E)-1-p-Methoxyphenylpropene
Methoxy-4-propenylbenzene
(E)?-Anethole
trans-1-(p-Methoxyphenyl)-1-propene
trans-1-(4-Methoxyphenyl)-1-propene
DTXCID0086
DTXCID2087
1-Methoxy-4-((1E)-1-propenyl)benzene
E-anethole
trans-Anethole (natural)
1-(4-Methoxyphenyl)-1(3)-propene
Acintene O
(E)-1-methoxy-4-(prop-1-enyl)benzene
p-(1-Propenyl)anisole
CAS-104-46-1
4-(1-propenyl)anisole
Propenylanisole, p-, (E)-
CAS-4180-23-8
Anethol (synthetic)
Anisole, p-propenyl-, trans-
Anisole, p-propenyl-, (E)-
CCRIS 2481
1-(p-Methoxyphenyl)propene
1-p-Methoxyphenylpropene, trans-
Caswell No. 051B
p-Propenylmethoxybenzene
FEMA Number 2086
SR-05000001866
1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
4-06-00-03796 (Beilstein Handbook Reference)
EINECS 224-052-0
UNII-Q3JEK5DO4K
Methoxy-beta-methylstyrene, trans-p-
CHEBI:2716
DTXSID4020086
NSC 209529
p-Methoxy-beta-methylstyrene
BRN 0636190
trans-1-(p-Methoxyphenyl)propene
UNII-A79C64YD3Q
1-Methoxy-4-(1-propenyl)benzene, (E)-
CCRIS 6211
1-Methoxy-4-[1-propenyl]benzene #
Anisole, trans-
HSDB 1427
|trans|-Anethole
NCGC00091493-01
Benzene, 1-methoxy-4-(propenyl)-
EINECS 203-205-5
EINECS 256-753-2
EPA Pesticide Chemical Code 015604
BRN 0774229
Benzene, 1-methoxy-4-(propen-1-yl)-
trans-Anethole, 99%
ANETHOLE [INCI]
ANETHOLE [FCC]
AI3-00380
ANETHOLE [II]
ANETHOLE [MI]
4-trans-propenyl-anisole
ANETHOLE [VANDF]
Spectrum5_000727
ANETHOLE [USP-RS]
ANETHOLE [WHO-DD]
ANETHOLE, (E)-
EC 224-052-0
ghl.PD_Mitscher_leg0.12
SCHEMBL48599
BSPBio_002818
trans-p-Methoxypropenylbenzene
2-06-00-00523 (Beilstein Handbook Reference)
SPECTRUM1503705
TRANS-ANETHOLE [FHFI]
WLN: 2U1R DO1
Anethol, natural, 99%, FG
A79C64YD3Q
CHEMBL452630
WLN: 2U1R DO1 -T
HMS1922I20
HMS2089P20
HMS2093I09
HMS3885E16
Pharmakon1600-01503705
trans-Anethole, analytical standard
HY-B0900
NSC-4018
Tox21_111139
Tox21_202001
Tox21_202282
Tox21_300132
BBL027751
CCG-38720
NSC209529
NSC758626
s3779
STK801277
trans-p-Methoxy-.beta.-methylstyrene
trans-Anethole, >=99%, FCC, FG
AKOS000121299
Tox21_111139_1
DS-2756
NSC-758626
methyl 4-(prop-1-en-1-yl)phenyl ether
NCGC00091493-02
NCGC00091493-03
NCGC00091493-04
NCGC00091493-05
NCGC00091493-06
NCGC00091493-07
NCGC00091493-09
NCGC00254015-01
NCGC00259550-01
NCGC00259831-01
AC-34207
LS-13792
SBI-0052758.P002
trans-Anethole, purum, >=98.0% (GC)
NS00001178
P0494
S3990
EN300-18430
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
D02377
D70168
AB00053256-02
AB00053256_03
EN300-1695718
A873002
Q255564
(E)-ANETHOLE (CONSTITUENT OF MYRRH) [DSC]
Q-201853
SR-05000001866-1
SR-05000001866-2
W-108812
BRD-K49060658-001-01-5
trans-Anethole, primary pharmaceutical reference standard
Z2315575049
Anethole, United States Pharmacopeia (USP) Reference Standard
BENZENE,1-METHOXY,4-PROPENYL(TRANS) TRANS ANETHOL
InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3
trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material
26795-32-4
Microorganism:

Yes

IUPAC name1-methoxy-4-[(E)-prop-1-enyl]benzene
SMILESCC=CC1=CC=C(C=C1)OC
InchiInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
FormulaC10H12O
PubChem ID637563
Molweight148.2
LogP3.3
Atoms11
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds ethers phenols
CHEBI-ID35616
Supernatural-IDSN0335873-02

mVOC Specific Details

Boiling Point
DegreeReference
234 °C peer reviewed
Volatilization
The Henry's Law constant for anethole can be estimated to be 7.18X10-5 atm-cu m/mole using a structure estimation method(1). This value of Henry's Law constant indicates that volatilization from water is not rapid but possibly significant(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 18 hours(2). The volatilization half-life from a model environmental lake (1 meter deep) can be estimated to be about 9 days(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington DC: Amer Chem Soc p.1515 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indexes, the Koc for anethole can be estimated to be about 680(1). The Koc for anethole can be estimated to be about 327 based on an experimental water solubility of 111 mg/L(3) and a regression derived equation(2). According to a suggested classification scheme(4), these estimated Koc values suggest that anethole has medium to low soil mobility.
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990) (3) Yalkowsky SH; Arizona Database of Aqueous Solubilities. Univ of AZ, College of Pharmacy (1989) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.45 Pa @ 294 deg KDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


Ethyl 2-hydroxybenzoate

Compound Details

Synonymous names
Ethyl salicylate
ETHYL 2-HYDROXYBENZOATE
118-61-6
Sal ethyl
Mesotol
Salotan
Salicylic ether
Benzoic acid, 2-hydroxy-, ethyl ester
Ethyl o-hydroxybenzoate
Salicylic acid, ethyl ester
Salicylic ethyl ester
2-Hydroxybenzoic acid ethyl ester
o-(Ethoxycarbonyl)phenol
Sal ether
Salicyclic acid, ethyl ester
FEMA No. 2458
NSC 8209
Benzoic acid, hydroxy-, ethyl ester
MFCD00002215
555U6TZ2MV
DTXSID1021958
CHEBI:88839
NSC-8209
NCGC00181161-01
NCGC00181161-02
NCGC00181161-03
1321-50-2
DTXCID601958
CAS-118-61-6
EINECS 204-265-5
BRN 0907659
ethylsalicylate
UNII-555U6TZ2MV
Salstan
AI3-00513
Ethyl salicyclate
Ethyl salicylate, 99%
2-hydroxyethylbenzoic acid
Salicylic Acid Ethyl Ester
WLN: QR BVO2
SCHEMBL39622
2-ETHOXYCARBONYLPHENOL
4-10-00-00149 (Beilstein Handbook Reference)
ETHYL SALICYLATE [MI]
ETHYL SALICYLATE [FCC]
ETHYL SALICYLATE [FHFI]
CHEMBL2251610
FEMA 2458
ETHYL SALICYLATE [MART.]
NSC8209
ETHYL SALICYLATE [WHO-DD]
2-hydroxy-benzoic acid ethyl ester
Tox21_112764
Tox21_113454
Ethyl salicylate, analytical standard
STK397384
AKOS000120529
Tox21_112764_1
AM10831
DB15576
DS-6424
Ethyl salicylate, >=99%, FCC, FG
MCULE-4696992338
NS00012461
S0011
EN300-16108
D70269
METHYL SALICYLATE IMPURITY F [EP IMPURITY]
Q408120
SR-01000944712
J-003857
SR-01000944712-1
Z53833295
F0001-0297
InChI=1/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H
Microorganism:

Yes

IUPAC nameethyl 2-hydroxybenzoate
SMILESCCOC(=O)C1=CC=CC=C1O
InchiInChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3
FormulaC9H10O3
PubChem ID8365
Molweight166.17
LogP3
Atoms12
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds esters phenols
CHEBI-ID88839
Supernatural-IDSN0118430

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANAAhmed et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusDMEMTD/GC-MSno


1-(2-hydroxyphenyl)propan-1-one

Compound Details

Synonymous names
2'-Hydroxypropiophenone
610-99-1
1-(2-hydroxyphenyl)propan-1-one
1-Propanone, 1-(2-hydroxyphenyl)-
2-Propionylphenol
o-Hydroxypropiophenone
o-Propiophenol
AI3-11684
Propiophenone, 2'-hydroxy-
ZGH9CA1BFI
ortho-Hydroxypropiophenone
1-(2-Hydroxyphenyl)-1-propanone
NSC-3785
MFCD00002220
AI311684
2-(Propionyl)phenol
NSC3785
EINECS 210-244-1
UNII-ZGH9CA1BFI
2'-hydroxy-propiophenone
2\'-Hydroxypropiophenone
Propiophenone, o-hydroxy-
EC 210-244-1
2-Hydroxyphenyl ethyl ketone
Ethyl 2-Hydroxyphenyl Ketone
SCHEMBL111675
2?-HYDROXYPROPIOPHENONE
2'-Hydroxypropiophenone, 97%
CHEMBL151116
(3-Isothiocyanatopropoxy)benzene
DTXSID90209868
CHEBI:192968
NSC 3785
AC8486
BBL011846
STL163409
1-(2-Hydroxy-phenyl)-propan-1-one
1-(2-Hydroxyphenyl)-1-propanone #
AKOS000121339
MCULE-6236011886
AC-10642
AS-12054
SY015244
AI3 11684
AI311684AI3-11684
CS-0064037
H0298
NS00003335
EN300-17641
2 inverted exclamation mark -Hydroxypropiophenone
W-105197
Z56969334
F1908-0078
1-(2-HYDROXYPHENYL)-PROPANONE (2-HYDROXY-PROPIOPHENONE)
InChI=1/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H
Microorganism:

No

IUPAC name1-(2-hydroxyphenyl)propan-1-one
SMILESCCC(=O)C1=CC=CC=C1O
InchiInChI=1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
FormulaC9H10O2
PubChem ID69133
Molweight150.17
LogP2.5
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds aromatic ketones phenols
CHEBI-ID192968

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno


1-(2-hydroxy-5-methylphenyl)ethanone

Compound Details

Synonymous names
1450-72-2
2'-Hydroxy-5'-methylacetophenone
1-(2-Hydroxy-5-methylphenyl)ethanone
2-Hydroxy-5-methylacetophenone
Ethanone, 1-(2-hydroxy-5-methylphenyl)-
o-Acetyl-p-cresol
2-ACETYL-4-METHYLPHENOL
1-(2-Hydroxy-5-Methylphenyl)Ethan-1-One
1-Hydroxy-2-acetyl-4-methylbenzene
1-(2-Hydroxy-5-methyl-phenyl)-ethanone
MFCD00002380
Acetophenone, 2'-hydroxy-5'-methyl-
11661U1ZEN
NSC-26458
NSC-63363
UNII-11661U1ZEN
2-Hydroxy-5-methyl acetophenone
NSC63363
2-Acetyl-p-cresol
EINECS 215-915-2
NCIOpen2_000252
SCHEMBL471440
CHEMBL4444601
DTXSID9061702
FEMA NO. 4594
Methyl 6-hydroxy-m-tolyl ketone
CHEBI:179659
2'-hydroxy-5'-methyl-acetophenone
NSC26458
NSC 26458
NSC 63363
STK727255
AKOS000266093
HY-W100681
MCULE-5089038494
SDCCGMLS-0065880.P001
1-(2-Hydroxy-5-methylphenyl)-Ethanone
2'-Hydroxy-5'-methylacetophenone, 98%
1-(2-Hydroxy-5-methylphenyl)ethanone #
5'-METHYL-2'-HYDROXYACETOPHENONE
BP-12459
PD171706
SY048474
DB-011374
1-(2-Hydroxy-5-methylphenyl)ethanone, 9CI
CS-0153323
H0790
NS00021663
EN300-18588
5D-073
1-(2-HYDROXY-5-METHYLPHENYL)-1-ETHANONE
J-008048
Q27251292
Z85923114
2 inverted exclamation mark -Hydroxy-5 inverted exclamation mark -methylacetophenone
InChI=1/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H
Microorganism:

Yes

IUPAC name1-(2-hydroxy-5-methylphenyl)ethanone
SMILESCC1=CC(=C(C=C1)O)C(=O)C
InchiInChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
FormulaC9H10O2
PubChem ID15068
Molweight150.17
LogP2.3
Atoms11
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds aromatic ketones phenols
CHEBI-ID179659
Supernatural-IDSN0455322

mVOC Specific Details

Boiling Point
DegreeReference
210 median

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Tequilensisantifungal activity against the hyphae growth of Ceratocystis fimbriatarhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016Xu et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus TequilensisLB mediaHS-SPME/GC-MSno


3-methylphenol

Mass-Spectra

Compound Details

Synonymous names
m-cresol
3-methylphenol
108-39-4
Metacresol
Phenol, 3-methyl-
meta-cresol
3-cresol
3-hydroxytoluene
m-methylphenol
m-kresol
m-cresylic acid
1-hydroxy-3-methylbenzene
m-oxytoluene
m-toluol
m-Hydroxytoluene
meta-cresylic acid
1-Methyl-3-hydroxybenzene
Cresol, m-
FEMA No. 3530
hydroxy-3-methylbenzene
CRESOL, META
m-cresylic
m-Cresole
3-methyl-1-hydroxybenzene
NSC 8768
GGO4Y809LO
CHEMBL298312
DTXSID6024200
CHEBI:17231
NSC-8768
m-Cresol, 99%
TOLUENE,3-HYDROXY (META-CRESOL)
Franklin Cresolis
Metacresol (3-Methylphenol)
CRS
m-Kresol [German]
DTXCID804200
Rover's Dog Shampoo
Caswell No. 261A
meta cresol
3-methyl phenol
Cresol, m-isomer
CAS-108-39-4
CCRIS 645
HSDB 1815
Metacresol [USP:BAN]
EINECS 203-577-9
Metacresol; 3-Methylphenol; Amylmetacresol Impurity B
UNII-GGO4Y809LO
EPA Pesticide Chemical Code 022102
3methylphenol
AI3-00136
3-methyl-phenol
Cresol,m-
m-Cresol;
Celcure Dry Mix (chemicals for wood preserving)
Metacresol (USP)
METACRESOL [II]
M-CRESOL [INCI]
METACRESOL [HSDB]
bmse000350
EC 203-577-9
M-CRESOL [WHO-DD]
METACRESOL [USP-RS]
WLN: QR C1
SCHEMBL10736
m-Cresol, analytical standard
m-Cresol, >=98%, FG
SCHEMBL7410931
m-Cresol, for synthesis, 99%
m-Cresol, reagent grade, 97%
METACRESOL [EP IMPURITY]
DTXSID00165845
DTXSID10194060
METACRESOL [EP MONOGRAPH]
METACRESOL [USP IMPURITY]
NSC8768
METACRESOL [USP MONOGRAPH]
3-Methylphenol, analytical standard
Tox21_201941
Tox21_302645
2-TERT-BUTYL-5-METHYL PHENO
BDBM50008548
MFCD00002302
STL185666
AKOS000119006
AM62795
CCG-230271
DB01776
MCULE-6836106503
NCGC00159366-02
NCGC00159366-03
NCGC00159366-04
NCGC00159366-05
NCGC00159366-06
NCGC00256824-01
NCGC00259490-01
AC-14350
BS-23591
m-Cresol, SAJ first grade, >=97.0%
3-Methylphenol 100 microg/mL in Methanol
m-Cresol [UN2076] [Poison, Corrosive]
NS00010658
EN300-19428
AMYLMETACRESOL IMPURITY B [EP IMPURITY]
C01467
D04951
A801870
Q312240
J-002137
J-521679
F0001-0167
Z104473820
Metacresol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H
Microorganism:

Yes

IUPAC name3-methylphenol
SMILESCC1=CC(=CC=C1)O
InchiInChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
FormulaC7H8O
PubChem ID342
Molweight108.14
LogP2
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds alcohols phenols
CHEBI-ID17231
Supernatural-IDSN0328855

mVOC Specific Details

Boiling Point
DegreeReference
202.2 °C peer reviewed
Volatilization
The Henry's Law constant for propionaldehyde is 7.34X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that propionaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 11 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.8 days(SRC). Propionaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 317 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of propionaldehyde is estimated as 50(SRC), using a log Kow of 0.59(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionaldehyde is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 6 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
317 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAHewett et al. 2020
EukaryotaTrichoderma VirideNAMoisan et al. 2021
EukaryotaAmpelomyces Sp.nanaNaznin et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBSPME/GC-MSno
EukaryotaTrichoderma Viride1/5th PDA mediumGC-MSno
EukaryotaAmpelomyces Sp.naSPME-GC/MSno


2-methylphenol

Mass-Spectra

Compound Details

Synonymous names
o-cresol
2-Methylphenol
95-48-7
Orthocresol
2-hydroxytoluene
2-Cresol
Phenol, 2-methyl-
o-methylphenol
o-Cresylic acid
o-Oxytoluene
o-Toluol
1-Hydroxy-2-methylbenzene
ortho-cresol
o-Hydroxytoluene
o-Methylphenylol
o-Kresol
Cresol, ortho-
Cresol, o-
2-Hydroxy-1-methylbenzene
o-Kresol [German]
2-methyl-phenol
Cresol, o-isomer
FEMA No. 3480
1-Methyl-2-hydroxybenzene
NSC 23076
o-Cresol-d3
YW84DH5I7U
DTXSID8021808
CHEBI:28054
2-methyl phenol
MFCD00002226
NSC-23076
NSC-36809
TOLUENE,2-HYDROXY (ORTHO-CRESOL)
o-Cresol [UN2076] [Poison, Corrosive]
2-Methylphenol; o-Cresol
WLN: QR B1
DTXCID901808
hydroxy toluene
CAS-95-48-7
Orthocresol [NF]
CCRIS 646
HSDB 1813
EINECS 202-423-8
UNII-YW84DH5I7U
ortho cresol
Methyl phenol
2-methyiphenol
AI3-00137
JZ0
O-Cresol,(S)
Carvacrol derivative, 9
O-CRESOL [FHFI]
O-CRESOL [INCI]
o-Cresol, >=99%
O-CRESOL [MI]
ORTHOCRESOL [HSDB]
bmse000433
EC 202-423-8
2-Methylphenol (o-cresol)
ortho-cresol,2-methylphenol
SCHEMBL16002
MLS002454426
o-Cresol, analytical standard
BIDD:ER0677
CHEMBL46931
DTXSID00185629
DTXSID40165844
2-Hydroxytoluene; 2-Methylphenol
BDBM248166
HMS2268O24
ORTHOCRESOL [USP IMPURITY]
o-Cresol, for synthesis, 99.3%
2-Methylphenol, analytical standard
NSC23076
NSC36809
Tox21_202305
Tox21_300021
STL194295
o-Cresol, ReagentPlus(R), >=99%
AKOS000119021
MCULE-4124485112
NCGC00091534-01
NCGC00091534-02
NCGC00091534-03
NCGC00091534-04
NCGC00254140-01
NCGC00259854-01
o-Cresol, SAJ first grade, >=97.0%
SMR001252248
2-Methylphenol 100 microg/mL in Methanol
METACRESOL IMPURITY B [EP IMPURITY]
NS00003545
EN300-19429
C01542
Q312708
J-006098
J-523819
F0001-2271
Z104473822
InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H
Microorganism:

Yes

IUPAC name2-methylphenol
SMILESCC1=CC=CC=C1O
InchiInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
FormulaC7H8O
PubChem ID335
Molweight108.14
LogP2
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds alcohols phenols
CHEBI-ID28054
Supernatural-IDSN0317343

mVOC Specific Details

Boiling Point
DegreeReference
191 °C peer reviewed
Volatilization
The Henry's Law constant for o-cresol is 1.2X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that o-cresol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as approximately 32 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as approximately 235 days(SRC). o-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). o-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.18 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 22 was measured for o-cresol in a Brookston clay loam soil(1). The log Koc of o-cresol in river sediment and coal sediment was reported as 1.7 and 1.75, respectively(2), which correspond to Koc values of 50 and 56(SRC). Based on measured Freundlich isotherms for o-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(3), the Koc ranged from 36 to 240 with an average of 147(SRC). An o-cresol Koc of 246 was determined in batch experiments using a sandy soil with an organic content of 1.5%(4). According to a classification scheme(5), these Koc values indicate that o-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPenicillium Roquefortin/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen 2003
EukaryotaPenicillium Brevicompactumcompost Fischer et al. 1999
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPenicillium Roqueforti wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibresno
EukaryotaPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
EukaryotaPenicillium CommuneMEAGC/MSno


2-hydroperoxypropan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names
CUMENE HYDROPEROXIDE
80-15-9
Cumyl hydroperoxide
Cumenyl hydroperoxide
Hydroperoxide, 1-methyl-1-phenylethyl
Cumolhydroperoxid
Cumolhydroperoxide
7-Cumyl hydroperoxide
alpha,alpha-Dimethylbenzyl hydroperoxide
2-hydroperoxypropan-2-ylbenzene
Cument hydroperoxide
Hydroperoxyde de cumene
Hydroperoxyde de cumyle
Cumeenhydroperoxyde
Kumenylhydroperoxid
Isopropylbenzene hydroperoxide
7-Hydroperoxykumen
1-Methyl-1-phenylethyl hydroperoxide
RCRA waste number U096
Hydroperoxide de cumene
Idroperossido di cumene
Idroperossido di cumolo
Percumyl H
CCRIS 3801
HSDB 254
Hyperiz
DTXSID3024869
2-Phenylpropane-2-peroxol
UNII-PG7JD54X4I
EINECS 201-254-7
PG7JD54X4I
alpha,alpha-Dimethylbenzylhydroperoxide
Trigonox K 80
BRN 1908117
Hydroperoxide, 1-methyl-1-phenylethyl-
CHEBI:78673
Hydroperoxide, alpha,alpha-dimethylbenzyl-
PH 80
alpha-Cumyl hydroperoxide
alpha-Cumene hydroperoxide
LUPEROX CU 80
TRIGONOX K 90
Hydroperoxide, alpha,alpha-dimethylbenzyl
DTXCID404869
EC 201-254-7
4-06-00-03221 (Beilstein Handbook Reference)
.alpha.,.alpha.-Dimethylbenzyl hydroperoxide
cumylhydroperoxide
Hydroperoxide, .alpha.,.alpha.-dimethylbenzyl
Cumene Hydroperoxide (80per cent, Technical grade)
Cumolhydroperoxid [German]
Cumeenhydroperoxyde [Dutch]
Kumenylhydroperoxid [Czech]
7-Hydroperoxykumen [Czech]
Hydroperoxyde de cumene [French]
Hydroperoxyde de cumyle [French]
Idroperossido di cumene [Italian]
Idroperossido di cumolo [Italian]
RCRA waste no. U096
r 239a
isopropyl benzene hydroperoxide
cumyl-hydroperoxide
Trigonox K-95
Trigonox R 239A
KAYACUMENE H
dimethylbenzyl hydroperoxide
TRIGONOX R 239R
.alpha.-Cumyl hydroperoxide
CHP-5
.alpha.-Cumene hydroperoxide
SCHEMBL15251
CHEMBL1518369
SCHEMBL11210695
(2-Phenylpropan-2-yl)dioxidanyl
CHP-158
DTXSID00992375
2-phenylpropan-2-yl hydroperoxide
CUMENE HYDROPEROXIDE [HSDB]
Tox21_300283
MFCD00002129
STL453641
AKOS015841738
CCG-207896
UN 2116
2-PHENYL-2-PROPYL HYDROPEROXIDE
CAS-80-15-9
alpha, alpha-dimethylbenzyl hydroperoxide
NCGC00091748-01
NCGC00091748-02
NCGC00091748-03
NCGC00254045-01
Cumene hydroperoxide, technical grade, 80%
C2223
NS00009523
Cumene Hydroperoxide (80%, Technical grade)
ALPHA,ALPHA-DIMETHYLBENZENE HYDROPEROXIDE
Cumene hydroperoxide, technical, ~80% in cumene
Q414439
Microorganism:

No

IUPAC name2-hydroperoxypropan-2-ylbenzene
SMILESCC(C)(C1=CC=CC=C1)OO
InchiInChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
FormulaC9H12O2
PubChem ID6629
Molweight152.19
LogP1.7
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds benzenoids peroxides
CHEBI-ID78673
Supernatural-IDSN0457423

mVOC Specific Details

Boiling Point
DegreeReference
153 °C peer reviewed
Volatilization
The Henry's Law constant for cumene hydroperoxide is estimated as 4.7X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 3.27X10-3 mm Hg(1), and water solubility, 1.39X10+4 mg/l(2). This Henry's Law constant indicates that cumene hydroperoxide is expected to be essentially nonvolatile(3). Cumene hydroperoxide is not expected to volatilize from dry soil surfaces based upon a vapor pressure of 3.27X10-3 mm Hg(1). It is expected to rapidly decompose in soil and water(4) and consequently attenuate volatilization to the atmosphere(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data. Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp 5 Vol (1989) (2) Yalkowsky SH, Dannenfelser RM; The AQUASOL dATAbASE of Aqueous Solubility. Fifth Ed, Tucson, AZ: Univ AZ, of Pharmacy (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Sanchez J et al; Kirk-Othmer Encycl Chem Technol. 4th. NY, NY: Wiley 18: 230-310 (1996)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for cumene hydroperoxide can be estimated to be 2300(SRC). According to a classification scheme(2), this estimated Koc value suggests that cumene hydroperoxide is expected to have slight mobility in soil. Hydroperoxides react with multivalent metal ions and other species ubiquitous in soil and are readily reduced to the corresponding alcohols(3). Therefore, it is expected to chemically degrade rapidly in soil and is not expected to travel long distances in soil or migrate to groundwater(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Sanchez J et al; Kirk-Othmer Encycl Chem Technol. 4th. NY, NY: Wiley 18: 230-310 (1996)
Vapor Pressure
PressureReference
3.27X10-3 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Emilia Romagna, Border region area between Emilia Romagna and Marche, Molise)Gioacchini et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no