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579-60-2 molecular structure
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2-methoxy-6-(prop-2-en-1-yl)phenol

ChemBase ID: 145275
Molecular Formular: C10H12O2
Molecular Mass: 164.20108
Monoisotopic Mass: 164.08372962
SMILES and InChIs

SMILES:
COc1cccc(c1O)CC=C
Canonical SMILES:
C=CCc1cccc(c1O)OC
InChI:
InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3
InChIKey:
LREHGXOCZVBABG-UHFFFAOYSA-N

Cite this record

CBID:145275 http://www.chembase.cn/molecule-145275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-6-(prop-2-en-1-yl)phenol
IUPAC Traditional name
2-methoxy-6-(prop-2-en-1-yl)phenol
Synonyms
2-Allyl-6-methoxyphenol
o-Eugenol
2-甲氧基-6-烯丙基苯酚
o-丁子香酚
CAS Number
579-60-2
EC Number
209-444-1
MDL Number
MFCD00192169
PubChem SID
162239483
24864347
PubChem CID
347577

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
390828 external link Add to cart Please log in.
Data Source Data ID
PubChem 347577 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.788641  H Acceptors
H Donor LogD (pH = 5.5) 2.6105578 
LogD (pH = 7.4) 2.6088207  Log P 2.61058 
Molar Refractivity 48.7894 cm3 Polarizability 18.733328 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
119-121 °C/12 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.068 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.538(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-42/43 expand Show data source
Safety Statements
23-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
H2C=CHCH2C6H3(OCH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 390828 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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