Results for:
PubChem ID: 637563

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
Meyerozyma GuilliermondiiXiong et al. 2023
Saccharomyces CerevisiaeJi et al. 2024
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Saccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno