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121-98-2 molecular structure
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methyl 4-methoxybenzoate

ChemBase ID: 69733
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
InChIKey:
DDIZAANNODHTRB-UHFFFAOYSA-N

Cite this record

CBID:69733 http://www.chembase.cn/molecule-69733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-methoxybenzoate
IUPAC Traditional name
methyl anisate
P-anisic acid, methyl ester
Synonyms
Methyl 4-methoxybenzoate
Methyl p-anisate
Methyl 4-methoxybenzoate
METHYL ANISATE
p-Anisic acid methyl ester
4-(Methoxycarbonyl)anisole
4-Methoxybenzoic acid methyl ester
Methyl p-anisate
Methyl p-methoxybenzoate
p-Methoxybenzoic acid methyl ester
Methyl p-anisate
Methyl 4-methoxybenzoate
对甲氧基苯甲酸甲酯
对茴香酸甲酯
4-甲氧基苯甲酸甲酯
CAS Number
121-98-2
EC Number
204-513-2
MDL Number
MFCD00008437
Beilstein Number
2208571
PubChem SID
24890546
24846707
24901244
162035458
24855265
PubChem CID
8499
Chemspider ID
21108577
FEMA ID
2679
Wikipedia Title
Methyl_anisate
Council of Europe Number
248
Flavis Number
9.713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8190515  LogD (pH = 7.4) 1.8190515 
Log P 1.8190515  Molar Refractivity 44.5465 cm3
Polarizability 17.273012 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
48-50 °C expand Show data source
48-51 °C expand Show data source
48-51°C expand Show data source
48-52 °C(lit.) expand Show data source
49°C expand Show data source
Boiling Point
244°C expand Show data source
244-245 °C expand Show data source
244-245 °C(lit.) expand Show data source
244-245°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
112 °C expand Show data source
233.6 °F expand Show data source
Organoleptic
anise; chocolate; creamy; melon; fruity; sweet; vanilla; woody; spicy expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
BZ4925000 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
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter 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% (capillary GC) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213518 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W267902 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Cocoa, guava, mushroom.
Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5, 10 kg in fiber drum
Sigma Aldrich - 253146 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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