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621-59-0 molecular structure
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3-hydroxy-4-methoxybenzaldehyde

ChemBase ID: 67639
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
C(=O)c1cc(c(cc1)OC)O
Canonical SMILES:
O=Cc1ccc(c(c1)O)OC
InChI:
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKey:
JVTZFYYHCGSXJV-UHFFFAOYSA-N

Cite this record

CBID:67639 http://www.chembase.cn/molecule-67639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4-methoxybenzaldehyde
IUPAC Systematic name
3-Hydroxy-4-methoxybenzaldehyde
IUPAC Traditional name
isovanillin
Synonyms
3-HYDROXYANISALDEHYDE
Isovanillin
3-Hydroxy-4-methoxybenzaldehyde
3-Hydroxyanisaldehyde
3-Hydroxy-4-methoxybenzaldehyde
3-Hydroxy-4-methoxybenzaldehyde
ISOVANILLIN
5-Formylguaiacol
3-Hydroxy-p-anisaldehyde
Isovanilline
Isovanillin
3-Hydroxy-p-anisaldehyde
5-Formyl-2-methoxyphenol
2-Methoxy-5-formylphenol
NSC 82996
3-羟基-4-甲氧基苯甲醛
3-羟基茴香醛
异香兰醛
3-羟基大茴香醛
异香兰醛
3-羟基-4-甲氧基苯甲醛
CAS Number
621-59-0
EC Number
210-694-9
MDL Number
MFCD00003369
Beilstein Number
1073021
PubChem SID
24881760
24848602
162033374
24881762
PubChem CID
12127
CHEMBL
275563
Chemspider ID
11629
MeSH Name
Isovanillin
Wikipedia Title
Isovanillin

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.392493  H Acceptors
H Donor LogD (pH = 5.5) 1.2244563 
LogD (pH = 7.4) 1.2201469  Log P 1.2245116 
Molar Refractivity 41.0861 cm3 Polarizability 15.363309 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Methanol expand Show data source
Apperance
faintly brown crystalline expand Show data source
faintly brown to slightly brown expand Show data source
Off-White to Tan Solid expand Show data source
Translucent crystals expand Show data source
Melting Point
112-114°C expand Show data source
112-116 °C expand Show data source
112-116°C expand Show data source
112-116°C expand Show data source
113 - 116°C expand Show data source
113-115 °C(lit.) expand Show data source
113-116 °C expand Show data source
Boiling Point
179 °C/15 mmHg(lit.) expand Show data source
179°C (at 15 mmHg) expand Show data source
179°C/15mm expand Show data source
179°C/15mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
Density
1.20 expand Show data source
Partition Coefficient
1.25 expand Show data source
pKa
9.248 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Light Sensitive/Air Sensitive/Store under Argon expand Show data source
RTECS
CU6540000 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37 expand Show data source
S:20-25-26-37/39 expand Show data source
S26, S36/37 expand Show data source
TSCA Listed
false expand Show data source
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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% expand Show data source
≥98.0% (HPLC) expand Show data source
≥99.5% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
matrix substance for MALDI-MS expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Suitability
in accordance for UV test expand Show data source
Cation Traces
Ba: ≤5 mg/kg expand Show data source
Ca: ≤20 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Analyte suitability
small organic molecules expand Show data source
Linear Formula
HOC6H3(OCH3)CHO expand Show data source
Empirical Formula (Hill Notation)
C8H8O3 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 - 02155135 external link
(3-Hydroxy-4-methoxybenzaldehyde)
MP Biomedicals - 05210613 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 143685 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 59940 external link
Analysis Note
appearance: white/colorless to brown
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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