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104-46-1 molecular structure
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1-methoxy-4-(prop-1-en-1-yl)benzene

ChemBase ID: 103020
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
COc1ccc(/C=C/C)cc1
Canonical SMILES:
C/C=C/c1ccc(cc1)OC
InChI:
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3
InChIKey:
RUVINXPYWBROJD-UHFFFAOYSA-N

Cite this record

CBID:103020 http://www.chembase.cn/molecule-103020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methoxy-4-(prop-1-en-1-yl)benzene
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
IUPAC Traditional name
p-propenylanisole
anethole
Synonyms
trans-Anethole
4-Propenylanisole
trans-1-Methoxy-4-(1-propenyl)benzene
p-Propenylanisole
trans-ANETHOLE
para-methoxyphenylpropene'
p-propenylanisol>
isoestragol>
trans''-1-methoxy-4-(prop-1-enyl)benzene
Anethole
(E)-1-methoxy-4-(prop-1-en-1-yl)benzene
1-Methoxy-4-(prop-1-en-1-yl)benzene
(E)-1-Methoxy-4-propenylbenzene
trans-4-Propenylanisole
4-丙烯基茴香醚
反式-1-甲氧基-4-(1-丙烯基)苯
反式茴香脑
反-茴香脑
CAS Number
104-46-1
4180-23-8
EC Number
224-052-0
MDL Number
MFCD00009284
Beilstein Number
774229
Merck Index
14643
PubChem SID
24847351
24846616
24900856
24846617
162090311
PubChem CID
637563
CHEBI ID
35616
CHEMBL
452630
Chemspider ID
553166
FEMA ID
2086
KEGG ID
D02377
Unique Ingredient Identifier
21C2F5E8RE
Wikipedia Title
Anethole
Council of Europe Number
183
Flavis Number
4.01

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9389117  LogD (pH = 7.4) 2.9389117 
Log P 2.9389117  Molar Refractivity 47.881 cm3
Polarizability 18.23965 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
20-21 °C(lit.) expand Show data source
20–21 °C expand Show data source
20-23°C expand Show data source
Boiling Point
232-235°C expand Show data source
234 °C; 81 °C at 2 mmHg expand Show data source
234-237 °C(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
96°C(205°F) expand Show data source
Density
0.98 g/ml expand Show data source
0.988 g/mL at 25 °C(lit.) expand Show data source
0.991 expand Show data source
0.998 g/cm3 expand Show data source
Refractive Index
1.5610 expand Show data source
n20/D 1.561 expand Show data source
n20/D 1.561(lit.) expand Show data source
Organoleptic
anise; spicy; sweet expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
BZ9275000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H227 expand Show data source
H317 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Kosher expand Show data source
NI expand Show data source
primary reference standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~0.05% 4-tert-butylcatechol as stabilizer expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CH=CHC6H4OCH3 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150378 external link
1 ml = approx. 0.98 g
Sigma Aldrich - 117870 external link
Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Packaging
25, 100 mL in glass bottle
Sigma Aldrich - W208604 external link
Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Packaging
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum
Sigma Aldrich - 00130590 external link
Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Sigma Aldrich - 10370 external link
Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.
Sigma Aldrich - 10368 external link
Biochem/physiol Actions
Naturally occurring phenylpropene derivative that is estrogenic at lower concentrations and cytotoxic at higher concentrations to cancer cell lines. The cytotoxicity is related to the metabolism of trans-anethole to 4-hydroxy-1-propenylbenzene.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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