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13575-74-1 molecular structure
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4-(3,4-dimethoxyphenyl)butanoic acid

ChemBase ID: 145702
Molecular Formular: C12H16O4
Molecular Mass: 224.25304
Monoisotopic Mass: 224.10485899
SMILES and InChIs

SMILES:
COc1ccc(cc1OC)CCCC(=O)O
Canonical SMILES:
COc1cc(CCCC(=O)O)ccc1OC
InChI:
InChI=1S/C12H16O4/c1-15-10-7-6-9(8-11(10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
InChIKey:
IDQKCIAJGRMMNC-UHFFFAOYSA-N

Cite this record

CBID:145702 http://www.chembase.cn/molecule-145702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3,4-dimethoxyphenyl)butanoic acid
IUPAC Traditional name
4-(3,4-dimethoxyphenyl)butanoic acid
Synonyms
4-(3,4-Dimethoxyphenyl)butyric acid
3,4-Dimethoxybenzenebutanoic acid
4-(3,4-二甲氧基苯基)丁酸
CAS Number
13575-74-1
MDL Number
MFCD00134101
PubChem SID
24856556
162239905
PubChem CID
323675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 323675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.93555  H Acceptors
H Donor LogD (pH = 5.5) 0.6133397 
LogD (pH = 7.4) -1.0100734  Log P 2.184789 
Molar Refractivity 59.494 cm3 Polarizability 23.261616 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-63°C expand Show data source
62-63 °C(lit.) expand Show data source
Boiling Point
210 °C/6 mmHg(lit.) expand Show data source
210°C/6mm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 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
H315-H319-H335 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
(CH3O)2C6H3(CH2)3CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 273953 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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