Results for:
chemical Classification: phenylpropenes

2-methoxy-4-[(E)-prop-1-enyl]phenol

Compound Details

Synonymous names
Isoeugenol
97-54-1
(E)-Isoeugenol
trans-Isoeugenol
2-Methoxy-4-propenylphenol
4-Propenylguaiacol
2-methoxy-4-(prop-1-en-1-yl)phenol
5932-68-3
4-Hydroxy-3-methoxy-1-propenylbenzene
Isoeugenol trans-form
trans-p-Propenylquaiacol
4-Hydroxy-3-methoxypropenylbenzene
(E)-2-Methoxy-4-(prop-1-enyl)phenol
2-METHOXY-4-(1-PROPENYL)PHENOL
Phenol, 2-methoxy-4-propenyl-
1-Hydroxy-2-methoxy-4-propenylbenzene
trans-2-Methoxy-4-propenylphenol
Propenylguaiacol
Isoeugenol (I)
Phenol, 2-methoxy-4-(1-propenyl)-
2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
2-methoxy-4-[(E)-prop-1-enyl]phenol
1-Hydroxy-2-methoxy-4-propen-1-ylbenzene
Propenylgualacol
Iso-eugenol
NCI-C60979
3-Methoxy-4-hydroxypropenylbenzene
3-Methoxy-4-hydroxy-1-propen-1-ylbenzene
NSC 6769
Phenol, 2-methoxy-4-propenyl-, (E)-
Isoeugenol and isomers
CHEBI:50545
1-(3-Methoxy-4-hydroxyphenyl)-1-propene
4-Hydroxy-3-methoxy-1-propen-1-ylbenzene
(E)-2-Methoxy-4-(prop-1-en-1-yl)phenol
Phenol, 2-methoxy-4-(1-propenyl)-, (E)-
trans-4-Propenylgualacol
28FSR1NAY4
CHEMBL193598
Isoeugenol,c&t
NSC-209522
2-Methoxy-4-[(1E)-1-propenyl]phenol
NCGC00091470-02
Phenol, 2-methoxy-4-(1-propen-1-yl)-
Isoeugenol,predominantly trans
DTXCID502413
2-Methoxy-4-[1-propenyl]phenol
UIL135434
3-Methoxy-4-hydroxy-1-propenylbenzene
CAS-97-54-1
CCRIS 744
FEMA No. 2468
2-methoxy-4-propenyl-Phenol
4-06-00-06324 (Beilstein Handbook Reference)
EINECS 202-590-7
EINECS 227-678-2
UNII-28FSR1NAY4
DTXSID7022413
NSC 209522
BRN 1909602
BRN 2046156
isougenol
UNII-5M0MWY797U
isoeugenol fcc
isoeugenol tech
e-isoeugenol
1-(3-Methoxy-4-hydroxyphenyl)-1-propane
Iso eugenol
AI3-15356
Isoeugenol E
Isoeugenol Z
HSDB 8044
iso-Eugenol 2
isoeugenol 916
CHISOEUG
iso eugenol 88%+
isoeugenol extra nat us
Phenol, (E)-
Phenol, 2-methoxy-4-(1E)-1-propenyl-
ISOEUGENOL, E-
Isoeugenol, cis + trans
ISOEUGENOL, TRANS-
bmse010052
ISOEUGENOL, (E)-
IE TRANS 92
SCHEMBL57986
3-06-00-04993 (Beilstein Handbook Reference)
MLS001065576
BIDD:ER0697
WLN: 2U1R DQ CO1
Isoeugenol, analytical standard
Isoeugenol, predominantly trans
5M0MWY797U
(E)-4-PROPENYLGUAIACOL
Isoeugenol, natural, 99%, FG
DTXSID50872350
NSC6769
HMS2268O09
WLN: 2U1R DQ CO1 -E
(E)-2-methoxy-4-propenyl-Phenol
2-methoxy-4-(1-propenyl)-Phenol
ISOEUGENOL TRANS-FORM [MI]
HY-N1952
NSC-6769
Tox21_111138
Tox21_202433
Tox21_300303
BDBM50548724
MFCD00009285
NSC209522
s5757
STL264281
AKOS000120575
Tox21_111138_1
DB14188
trans-2-methoxy-4-(1-propenyl)phenol
(E)-2-methoxy-4-(1-propenyl)-Phenol
2-Methoxy-4-propenylphenol (isoeugenol)
NCGC00091470-01
NCGC00091470-03
NCGC00091470-04
NCGC00091470-05
NCGC00254142-01
NCGC00259982-01
(E)-2-methoxy-4- (1-propenyl)-Phenol
AC-34996
AS-61702
SMR000112408
(E)-2-Methoxy-4-(1-propen-1-yl)phenol
DB-290080
Isoeugenol 2000 microg/mL in Acetonitrile
CS-0018270
I0132
NS00012699
(E)-2-METHOXY-4-(1-PROPENYL)PHENOL
EN300-18429
2-methoxy-4-(1-propenyl)phenol (ACD/Name 4.0)
Isoeugenol, predominantly trans, analytical standard
Q27889971
Z57953030
F1905-7039
Microorganism:

Yes

IUPAC name2-methoxy-4-[(E)-prop-1-enyl]phenol
SMILESCC=CC1=CC(=C(C=C1)O)OC
InchiInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
FormulaC10H12O2
PubChem ID853433
Molweight164.2
LogP2.6
Atoms12
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationphenylpropenes terpenes
CHEBI-ID18224
Supernatural-IDSN0027148-02

mVOC Specific Details

Boiling Point
DegreeReference
266 °C peer reviewed
Volatilization
The Henry's Law constant for isoeugenol is estimated as 3.6X10-6 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 0.0135 mm Hg at 25 °C(1), and water solubility, 810 mg/L at 25 °C(2). This Henry's Law constant indicates that isoeugenol is expected to volatilize from water surfaces(3). 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)(3) is estimated as 13 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)(3) is estimated as 100 days(SRC). Isoeugenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isoeugenol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isoeugenol can be estimated to be 680(SRC). According to a classification scheme(2), this estimated Koc value suggests that isoeugenol is expected to have low mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


1,2-dimethoxy-4-prop-2-enylbenzene

Mass-Spectra

Compound Details

Synonymous names
Methyl eugenol
METHYLEUGENOL
93-15-2
4-Allyl-1,2-dimethoxybenzene
Eugenol methyl ether
4-Allylveratrole
O-Methyleugenol
Eugenyl methyl ether
Methyl eugenol ether
Veratrole methyl ether
Methyl eugenyl ether
1,2-Dimethoxy-4-(2-propenyl)benzene
Benzene, 1,2-dimethoxy-4-(2-propenyl)-
1-Allyl-3,4-dimethoxybenzene
3,4-Dimethoxyallylbenzene
1,2-dimethoxy-4-prop-2-enylbenzene
Benzene, 4-allyl-1,2-dimethoxy-
1,3,4-Eugenol methyl ether
1,2-Dimethoxy-4-allylbenzene
1-(3,4-Dimethoxyphenyl)-2-propene
3-(3,4-dimethoxyphenyl)-1-propene
ENT 21040
FEMA No. 2475
4-allyl-1,2-dimethoxy-benzene
Eugenol methyl
NSC 209528
4-Allyl-1,2-dimethyoxybenzene
1,2-Dimethoxy-4-(2-propen-1-yl)benzene
1,2-dimethoxy-4-(prop-2-en-1-yl)benzene
MFCD00008652
29T9VA6R7M
CHEBI:4918
DTXSID5025607
Benzene, 1,2-dimethoxy-4-(2-propen-1-yl)-
NSC-8900
NSC-209528
Benzene, 4-(2-propenyl)-1,2-dimethoxy
1,4-Eugenol methyl ether
O-Methyl eugenol
DTXCID505607
WLN: 1U2R CO1 DO1
TRIDEUTEROMETHYL EUGENOL
Allylveratrol
Caswell No. 579AB
FEMA Number 2475
Benzene,2-dimethoxy-4-(2-propenyl)-
CAS-93-15-2
SMR000112378
CCRIS 746
HSDB 4504
o-Methyl eugenol ether
EINECS 202-223-0
EPA Pesticide Chemical Code 203900
BRN 1910871
UNII-29T9VA6R7M
AI3-21040
Methyleugenol,(S)
methyl ester eugenol
Eugenol-methyl ether
METHYLCHAVIBETOL
METHYLEUGENOL [MI]
EC 202-223-0
Allyl-1,2-dimethoxybenzene
METHYLEUGENOL [HSDB]
METHYLEUGENOL [IARC]
METHYL EUGENOL [FCC]
VERATROLE, 4-ALLYL-
MLS001065600
MLS001333205
MLS001333206
CHAVIBETOL METHYL ETHER
METHYL EUGENOL [INCI]
SCHEMBL113794
CHEMBL108861
1,2-Dimethoxy-4-allyl benzene
4-Allyl-1, 2-dimethoxybenzene
SCHEMBL10108224
FEMA 2475
Methyl eugenol, >=98%, FCC
NSC8900
HMS2269M09
HMS3886M22
Methyl eugenol, analytical standard
EUGENYL METHYL ETHER [FHFI]
HY-N6996
Tox21_202347
Tox21_300071
BBL027720
BDBM50379791
ENT-21040
NSC209528
STK801819
4-Allyl-1,2-dimethoxybenzene, 99%
AKOS015838877
1-(3, 4-Dimethoxyphenyl)-2-propene
CS-W017325
Dimethoxy-4-(prop-2-en-1-yl)benzene
1, 2-Dimethoxy-4-(2-propenyl)benzene
NCGC00091474-01
NCGC00091474-02
NCGC00091474-03
NCGC00091474-04
NCGC00254085-01
NCGC00259896-01
AC-34351
AS-14807
DB-002806
D1360
NS00009255
S5755
E80630
EN300-698375
Q419829
W-100251
Z1255398904
METHYLEUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]
Microorganism:

No

IUPAC name1,2-dimethoxy-4-prop-2-enylbenzene
SMILESCOC1=C(C=C(C=C1)CC=C)OC
InchiInChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
FormulaC11H14O2
PubChem ID7127
Molweight178.23
LogP2.5
Atoms13
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationphenylpropenes benzenoids ethers aromatic compounds terpenes
CHEBI-ID4918
Supernatural-IDSN0483473

mVOC Specific Details

Boiling Point
DegreeReference
254.7 °C peer reviewed
Volatilization
The Henry's Law constant for methyleugenol is estimated as 5.6X10-6 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 0.012 mm Hg(1), and water solubility, 500 mg/L(2). This Henry's Law constant indicates that methyleugenol is expected to volatilize from water surfaces(3). 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)(3) is estimated as 9 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)(3) is estimated as 69 days(SRC). Methyleugenol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyleugenol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data; NY,NY: McGraw-Hill 6th ed (1984) (2) Chemicals Inspection and Testing Institute; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #Methyleugenol dissipates rapidly from both soil and water(1). At 32 deg C, 98% of methyleugenol was lost within 96 hours; 77 and 81% were lost from water and soil, respectively, after 96 hours at 22 deg C(1). These values correspond to a half-life of 6 hours in soil and water at 32 deg C, and half-lives of 16 and 34 hours in soil and water, respectively, at 22 deg C(1).
Literature: (1) Shaver TN, Bull DL; Bull Environ Contam Toxicol 24: 619-26 (1980)
Soil Adsorption
The Koc of methyleugenol is estimated as 140(SRC), using a water solubility of 500 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyleugenol is expected to have high mobility in soil. However, the compound was immobile in silty loam, Lufkin fine sandy loam, Houston clay, and Brazos river bottom sand using soil thin layer chromatography(4).
Literature: (1) Chemicals Inspection and Testing Institute; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Shaver TN; Arch Environ Contam Toxicol 13: 335-40 (1984)
Vapor Pressure
PressureReference
0.012 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
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
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


Prop-1-en-2-ylbenzene

Compound Details

Synonymous names
alpha-Methylstyrene
98-83-9
2-Phenylpropene
2-Phenyl-1-propene
Isopropenylbenzene
prop-1-en-2-ylbenzene
Benzene, (1-methylethenyl)-
2-Phenylpropylene
1-Methyl-1-phenylethylene
a-Methylstyrene
(1-Methylethenyl)benzene
alpha-Methylstyrol
1-Phenyl-1-methylethylene
ALPHA-METHYL STYRENE
.alpha.-Methylstyrene
as-Methylphenylethylene
beta-Phenylpropene
beta-Phenylpropylene
1-Methyl-1-phenylethene
1-Propene, 2-phenyl-
Isopropenyl-benzol
Isopropenil-benzolo
Isopropenyl-benzeen
25014-31-7
2-Phenyl-2-propene
alpha-methyl-styrene
.alpha.-Methylstyrol
.beta.-Phenylpropylene
Styrene, .alpha.-methyl-
NSC 9400
(Prop-1-en-2-yl)benzene
isopropenyl-benzene
.beta.-Phenylpropene
.alpha.-Methylstyreen
Benzene, isopropenyl-
.alpha.-Metil-stirolo
alpha-Methylstyrene (stabilized with TBC)
alpha-Methylstyrene, stabilized
DTXSID9025661
CHEBI:35060
D46R9753IK
a-methyl styrene
NSC-9400
1-MethylethenylBenzine
1-Methylethylenebenzene
alpha Methylstyrene
alpha-Methylstyreen
alpha-Methylstyreen [Dutch]
Isopropenyl-benzeen [Dutch]
Isopropenyl-benzol [German]
alpha-Menthylstyrene
alpha-Methyl-styrol
alpha-Metil-stirolo
alpha-Methyl-styrol [German]
Isopropenil-benzolo [Italian]
alpha-Metil-stirolo [Italian]
CCRIS 6067
HSDB 196
Styrene, alpha-methyl-
EINECS 202-705-0
UN2303
UNII-D46R9753IK
AI3-18133
alphamethylstyrene
2-phenyl-propene
alphamethyl styrene
MFCD00008859
2-phenylprop-1-ene
Ortho brush killer a
2-phenyl-1-propylene
.alpha.-Methyl-styrol
?-METHYLSTYROL
EC 202-705-0
alpha -Methylstyrene monomer
1-METHYLVINYL BENZENE
ghl.PD_Mitscher_leg0.286
MLS001055493
BIDD:ER0701
DTXCID905661
CHEMBL1344773
WLN: 1YR & U1
.ALPHA.-METHYLVINYLBENZENE
NSC9400
ALPHA-METHYLSTYRENE [HSDB]
HMS3039N11
Tox21_200159
AKOS009031371
CS-W004075
MCULE-3507413504
UN 2303
CAS-98-83-9
NCGC00090741-01
NCGC00090741-02
NCGC00257713-01
BS-22949
SMR000686066
M0429
NS00009680
EN300-19672
alpha-Methylstyrene monomer, analytical standard
Isopropenylbenzene [UN2303] [Flammable liquid]
Q414195
J-510246
99%,contains 15 ppm p-tert-butylcatechol as inhibitor
F0001-2321
(1-Methylethenyl)-benzene contains 15 ppm p-tert-butylcatechol as inhibitor
alpha-Methylstyrene, 99%, contains 15 ppm p-tert-butylcatechol as inhibitor
InChI=1/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H
alpha-Methylstyrene, 99%, contains 15 ppm 4-tert-Butylcatechol as stabilizer
Microorganism:

Yes

IUPAC nameprop-1-en-2-ylbenzene
SMILESCC(=C)C1=CC=CC=C1
InchiInChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
FormulaC9H10
PubChem ID7407
Molweight118.18
LogP3.5
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationbenzenoids phenylpropenes aromatic compounds
CHEBI-ID35060
Supernatural-IDSN0443450

mVOC Specific Details

Boiling Point
DegreeReference
165.4 °C peer reviewed
Volatilization
The Henry's Law constant for alpha-methylstyrene is estimated as 2.6X10-3 atm-cu m/mole(SRC) derived from its vapor pressure, 1.9 mm Hg(1), and water solubility, 116 mg/l(2). This Henry's Law constant indicates that alpha-methylstyrene is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 4 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)(3) is estimated as 4 days(SRC). alpha- Methylstyrene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of alpha-methylstyrene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 1.9 mm Hg(1).
Soil Adsorption
The Koc of alpha-methylstyrene is estimated as 1,900(SRC), using a log Kow of 3.48(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that alpha-methylstyrene is expected to have low mobility in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno


2-methoxy-4-prop-2-enylphenol

Mass-Spectra

Compound Details

Synonymous names
eugenol
97-53-0
4-Allyl-2-methoxyphenol
4-Allylguaiacol
Eugenic acid
Allylguaiacol
p-Eugenol
Caryophyllic acid
p-Allylguaiacol
2-Methoxy-4-prop-2-enylphenol
2-Methoxy-4-allylphenol
Phenol, 2-methoxy-4-(2-propenyl)-
Engenol
1,3,4-Eugenol
2-Methoxy-4-(2-propenyl)phenol
5-Allylguaiacol
Synthetic eugenol
1-Hydroxy-2-methoxy-4-allylbenzene
4-Allylcatechol-2-methyl ether
2-Methoxy-1-hydroxy-4-allylbenzene
4-Allyl-1-hydroxy-2-methoxybenzene
bioxeda
1-Hydroxy-2-methoxy-4-prop-2-enylbenzene
2-methoxy-4-(prop-2-en-1-yl)phenol
2-Hydroxy-5-allylanisole
FEMA No. 2467
4-Hydroxy-3-methoxy-1-allylbenzene
4-Hydroxy-3-methoxyallylbenzene
2-Methoxy-4-(2-propen-1-yl)phenol
Eugenol (natural)
Phenol, 4-allyl-2-methoxy-
4-Allylcatechol 2-methyl ether
NCI-C50453
1-allyl-4-hydroxy-3-methoxybenzene
1-Allyl-3-methoxy-4-hydroxybenzene
Caswell No. 456BC
FEMA Number 2467
2-Metoksy-4-allilofenol
CCRIS 306
FA 100
CHEBI:4917
HSDB 210
NSC 209525
Caryophillic acid
NSC-8895
EINECS 202-589-1
Eugenol (USP)
Eugenol [USP]
EPA Pesticide Chemical Code 102701
NSC-209525
UNII-3T8H1794QW
BRN 1366759
DTXSID9020617
Phenol, 2-methoxy-4-(2-propen-1-yl)-
AI3-00086
3T8H1794QW
MFCD00008654
naturel
CHEMBL42710
DTXCID90617
2-Methoxy-4-(3-propenyl)phenol
2-methoxy-4-prop-2-enyl-phenol
EC 202-589-1
3-(3-methoxy-4-hydroxyphenyl)propene
NCGC00091449-05
EUGENOL (IARC)
EUGENOL [IARC]
EUGENOL (II)
EUGENOL [II]
EUGENOL (MART.)
EUGENOL [MART.]
EUGENOL (USP-RS)
EUGENOL [USP-RS]
Eugenol [USAN]
WLN: 1U2R DQ CO1
EUGENOL (EP MONOGRAPH)
EUGENOL [EP MONOGRAPH]
EUGENOL (USP MONOGRAPH)
EUGENOL [USP MONOGRAPH]
CAS-97-53-0
2-Metoksy-4-allilofenol [Polish]
SR-05000002043
allylguaicol
natural
naturale
oogenol
phenylpropanoid
redistillation
Eugenolum
fractionation,
animal feed
water white
Dentek Eugenol
alim ue
fami qs
Teething Gel
ugenol,
eugenic acid,
clove,
Isolate,
US Pharmacopoeia
Eugenol BP
flash distillation
clove oil fraction
Nuby Teething Gel
Eugenol,(S)
1-hydroxy-4-allyl-2-methoxybenzene
Red Cross Toothache
British Pharmacopoeia
clove oil terpeneless
eugenol for synthesis
Eugenol1518
4-allyl-2methoxyphenol
3s0e
EFEUF,
EUGENOL [VANDF]
EUGENOL [FHFI]
EUGENOL [HSDB]
EUGENOL [INCI]
Marshall Toothache Drops
4-allyl 2-methoxyphenol
EUGENOL [FCC]
EUGENOL [MI]
Spectrum2_001264
Spectrum3_000646
Spectrum4_001783
Spectrum5_000425
EUGENOL [WHO-DD]
4-allyl-2-methoxy-Phenol
bmse010053
Epitope ID:114091
Eugenol, puriss., 98%
AnaDent Childrens Kanka Gel
Eugenol Toothache Medication
SCHEMBL20361
BSPBio_002251
KBioGR_002327
MLS000028901
SEUGE0001
BIDD:ER0696
DivK1c_000692
SPECTRUM1500296
SPBio_001228
GTPL2425
HMS502C14
KBio1_000692
KBio3_001471
Eugenol, ReagentPlus(R), 99%
NSC8895
4-(2-Propenyl)-2-methoxyphenol
Eugenol, natural, >=98%, FG
NINDS_000692
Eugenol, >=98%, FCC, FG
HMS1920O08
HMS2091F09
Pharmakon1600-01500296
2-methoxy-4-(2-propenyl)-phenol
HY-N0337
Tox21_111134
Tox21_202040
Tox21_300105
BBL027721
BDBM50164168
CCG-38827
NSC209525
NSC757030
s4706
STL371304
Eugenol, tested according to Ph.Eur.
AKOS000121354
Tox21_111134_1
CS-7807
DB09086
FS-2702
NSC-757030
SDCCGMLS-0066578.P001
IDI1_000692
USEPA/OPP Pesticide Code: 102701
Eugenol 1000 microg/mL in Acetonitrile
NCGC00091449-01
NCGC00091449-02
NCGC00091449-03
NCGC00091449-04
NCGC00091449-06
NCGC00091449-07
NCGC00091449-08
NCGC00091449-10
NCGC00253915-01
NCGC00259589-01
AC-34149
Eugenol, Vetec(TM) reagent grade, 98%
SMR000059114
2-METHOXY-4-(2'-PROPENYL)PHENOL
SBI-0051381.P003
DB-261256
Eugenol, PESTANAL(R), analytical standard
A0232
NS00003629
EN300-16622
D04117
AB00051992_02
A845719
Eugenol, primary pharmaceutical reference standard
Q423357
Eugenol, certified reference material, TraceCERT(R)
Q-201105
SR-05000002043-1
SR-05000002043-2
BRD-K32977963-001-01-9
BRD-K32977963-001-03-5
Z56347226
EUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]
Eugenol, European Pharmacopoeia (EP) Reference Standard
F0001-2306
2-methoxy-4-(prop-2-en-1-yl)phenol4-allyl-2-methoxyphenol
EUGENOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]
EUGENOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
Eugenol, United States Pharmacopeia (USP) Reference Standard
Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H
Microorganism:

Yes

IUPAC name2-methoxy-4-prop-2-enylphenol
SMILESCOC1=C(C=CC(=C1)CC=C)O
InchiInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
FormulaC10H12O2
PubChem ID3314
Molweight164.2
LogP2
Atoms12
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers phenols terpenes benzenoids phenylpropenes
CHEBI-ID4917
Supernatural-IDSN0332901

mVOC Specific Details

Boiling Point
DegreeReference
225 °C peer reviewed
Volatilization
The Henry's Law constant for eugenol is estimated as 1.92X10-6 atm-cum/mole(SRC) derived from its extrapolated vapor pressure, 0.0221 mm Hg at 25deg C(1), and water solubility, 2460 mg/L at 25 deg C(2). This Henry's Law constant indicates that eugenol is expected to volatilize slowly from water surfaces(3). 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)(3) is estimated as 25 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)(3) is estimated as 183 days(SRC). Eugenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). A theoretical model of soil volatilization predicts that 4-33% of eugenol applied to a soil surface will volatilize during the first 10 days(4); the fastest volatilization rates occur with lowest soil organic content and moisture content(4). Although eugenol's vapor pressure might suggest that volatilization from dry soil will not occur, the compound is used in fragrance and odorant applications that result in inhalation exposure(SRC); therefore, volatilization from dry soil is expected to occur(SRC).
Literature: (1) Van Roon A et al; Chemosphere 61: 599-609 (2005) (2) Yalkowky SH et al; Handbook of Aqueous Solubility Data 2nd ed., Boca Raton, FL: CRC Press, p. 687(2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Van Roon A et al; Chemosphere 61: 129-138 (2005)
Soil Adsorption
The Koc of eugenol is estimated as 340(SRC), using a log Kow of 2.49(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggest that eugenol is expected to have moderate to lowmobility in soil.
Literature: (1) Dias NC et al; Analyst 128: 427-433 (2003) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011.Available from, as of Jun 26, 2012: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0221 mm Hg at 25 deg CVan Roon A et al; Chemosphere 61: 599-609 (2005)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno


1-methoxy-4-prop-2-enylbenzene

Mass-Spectra

Compound Details

Synonymous names
Estragole
4-Allylanisole
140-67-0
1-Allyl-4-methoxybenzene
p-Allylanisole
Methyl chavicol
Esdragole
Esdragol
Estragol
Tarragon
Chavicol methyl ether
4-Methoxyallylbenzene
Esdragon
Isoanethole
Anisole, p-allyl-
Terragon
p-Methoxyallylbenzene
4-Allylmethoxybenzene
Benzene, 1-methoxy-4-(2-propenyl)-
p-Allylmethoxybenzene
Chavicyl methyl ether
4-Allyl-1-methoxybenzene
Chavicol, O-methyl-
3-(p-Methoxyphenyl)propene
1-methoxy-4-prop-2-enylbenzene
1-METHOXY-4-(2-PROPENYL)BENZENE
Methylchavicol
Estragole (natural)
1-allyl-4-methoxy-benzene
FEMA No. 2411
FEMA Number 2411
NCI-C60946
Allylphenyl methyl ether, p-
MFCD00008653
CCRIS 1317
1-Methoxy-4-(2-propen-1-yl)benzene
NSC 404113
HSDB 5412
Methyl chavicole
p-Allylphenyl methyl ether
UNII-9NIW07V3ET
Ether, p-allylphenyl methyl
EINECS 205-427-8
9NIW07V3ET
Chavicol, methyl-
EPA Pesticide Chemical Code 062150
BRN 1099454
DTXSID0020575
3-(4-Methoxyphenyl)-1-propene
AI3-16052
1-methoxy-4-(2-propenyl)-benzene
NSC-404113
DTXCID40575
Benzene, 1-methoxy-4-(2-propen-1-yl)-
CHEBI:4867
AUSTL 21320
4-06-00-03817 (Beilstein Handbook Reference)
Benzene, 1-methoxy, 4-prop-2-enyl
1-methoxy-4-(prop-2-en-1-yl)benzene
77525-18-9
CAS-140-67-0
Isoanthethole
Esteragol
Methyl-Chavicol
4-allylanisol
para-allylanisole
p-Allyl-Anisole
O-Methyl-Chavicol
p-methoxy allylbenzene
4-methoxy allylbenzene
ESTRAGOLE [FCC]
4-Allylanisole, 98%
ESTRAGOLE [MI]
ESTRAGOLE [FHFI]
Estragol (methylchavicol)
Methyl chavicole (estragole)
SCHEMBL57204
MLS001065575
Para-allylanisole (estragole)
Estragole, analytical standard
SPECTRUM1505117
WLN: 1U2R DO1
CHEMBL470671
FEMA 2411
4-Allylanisole, >=98%, FCC
HMS2268E24
4-Allylanisole, analytical standard
HY-N5060
Tox21_202387
Tox21_302930
NSC404113
s5339
1 -Methoxy-4-(2-propenyl) benzene
AKOS000121300
CCG-214642
1-Methoxy-4-(2-propen-1-yl)-Benzene
1-Methoxy-4-(2-propenyl)benzene, 9CI
NCGC00091434-01
NCGC00091434-02
NCGC00091434-03
NCGC00256481-01
NCGC00259936-01
AS-35303
SMR000112379
4-Allylanisole, purum, >=97.0% (GC)
DB-205551
A0702
CS-0032231
NS00011937
EN300-21676
1-METHOXY-4-(2-PROPENYL)BENZENE [HSDB]
BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL
Q419495
SR-01000838348
BENZENE,1-ALLYL,4-METHOXY METHYLCHAVICOL
J-007415
SR-01000838348-2
InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H
1407-27-8
Microorganism:

Yes

IUPAC name1-methoxy-4-prop-2-enylbenzene
SMILESCOC1=CC=C(C=C1)CC=C
InchiInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
FormulaC10H12O
PubChem ID8815
Molweight148.2
LogP3.4
Atoms11
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationalkenes aromatic compounds benzenoids ethers phenylpropenes
CHEBI-ID4867
Supernatural-IDSN0469008

mVOC Specific Details

Boiling Point
DegreeReference
216 °C peer reviewed
Volatilization
The Henry's Law constant for 1-methoxy-4-(2-propenyl)benzene is estimated as 4.6X10-4 atm-cu m/mole(SRC) developed using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-methoxy-4-(2-propenyl)benzene 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 6 hours(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 6 days(SRC). 1-Methoxy-4-(2-propenyl)benzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Methoxy-4-(2-propenyl)benzene has an estimated vapor pressure of 0.17 mm Hg(SRC), determined from a fragment constant method(3) and exists as a liquid under environmental conditions; therefore, 1-methoxy-4-(2-propenyl)benzene may volatilize from dry soil(SRC).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-methoxy-4-(2-propenyl)benzene can be estimated to be 520(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-methoxy-4-(2-propenyl)benzene is expected to have low mobility in soil(SRC).
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas Maltophiliaantifungal activity against Colletotrichum nymphaeaeisolated from the healthy strawberry leaf in Kamyaran, Kurdistan provinceAlijani et al. 2020
EukaryotaPenicillium Sp.n/aNABjurman et al. 1997
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaKluyveromyces MarxianusJi et al. 2024
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
EukaryotaPenicillium Sp.n/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–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