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6214-45-5 molecular structure
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(4-butoxyphenyl)methanol

ChemBase ID: 149026
Molecular Formular: C11H16O2
Molecular Mass: 180.24354
Monoisotopic Mass: 180.11502975
SMILES and InChIs

SMILES:
CCCCOc1ccc(cc1)CO
Canonical SMILES:
CCCCOc1ccc(cc1)CO
InChI:
InChI=1S/C11H16O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7,12H,2-3,8-9H2,1H3
InChIKey:
MGKNBDBZIKPUFM-UHFFFAOYSA-N

Cite this record

CBID:149026 http://www.chembase.cn/molecule-149026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-butoxyphenyl)methanol
IUPAC Traditional name
(4-butoxyphenyl)methanol
Synonyms
4-Butoxybenzyl alcohol
4-Butoxybenzyl alcohol
4-丁氧基苯甲醇
CAS Number
6214-45-5
EC Number
228-284-3
MDL Number
MFCD00004657
PubChem SID
24851103
162243195
PubChem CID
80346

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80346 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.021567  H Acceptors
H Donor LogD (pH = 5.5) 2.3721237 
LogD (pH = 7.4) 2.3721237  Log P 2.3721237 
Molar Refractivity 53.2107 cm3 Polarizability 20.826822 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)
Melting Point
29-32 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Refractive Index
n20/D 1.518(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Linear Formula
CH3(CH2)3OC6H4CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 184241 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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