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24165-63-7 molecular structure
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1-(4-methylphenyl)but-3-en-1-ol

ChemBase ID: 144752
Molecular Formular: C11H14O
Molecular Mass: 162.22826
Monoisotopic Mass: 162.10446507
SMILES and InChIs

SMILES:
Cc1ccc(cc1)C(CC=C)O
Canonical SMILES:
C=CCC(c1ccc(cc1)C)O
InChI:
InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h3,5-8,11-12H,1,4H2,2H3
InChIKey:
RCKGDEZXTBRGHR-UHFFFAOYSA-N

Cite this record

CBID:144752 http://www.chembase.cn/molecule-144752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylphenyl)but-3-en-1-ol
IUPAC Traditional name
1-(4-methylphenyl)but-3-en-1-ol
Synonyms
1-(4-Methylphenyl)-3-buten-1-ol
1-(4-甲基苯基)-3-丁烯-1-醇
CAS Number
24165-63-7
MDL Number
MFCD03427119
PubChem SID
24879206
162238964
PubChem CID
4200997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
551198 external link Add to cart Please log in.
Data Source Data ID
PubChem 4200997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.457929  H Acceptors
H Donor LogD (pH = 5.5) 2.7989955 
LogD (pH = 7.4) 2.7989955  Log P 2.7989955 
Molar Refractivity 51.503 cm3 Polarizability 19.865398 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
253 °C(lit.) expand Show data source
Density
0.983 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5270(lit.) 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
36/37/38 expand Show data source
Safety Statements
26-36 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
CH3C6H4CH(OH)CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 551198 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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