Results for:
PubChem ID: 8815

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
Meyerozyma GuilliermondiiXiong et al. 2023
Kluyveromyces MarxianusJi et al. 2024
Saccharomyces CerevisiaeJi et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaNA mediaGC-MSno
EukaryotaPenicillium Sp.n/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno