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103-05-9 molecular structure
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2-methyl-4-phenylbutan-2-ol

ChemBase ID: 139139
Molecular Formular: C11H16O
Molecular Mass: 164.24414
Monoisotopic Mass: 164.12011513
SMILES and InChIs

SMILES:
CC(C)(CCc1ccccc1)O
Canonical SMILES:
CC(CCc1ccccc1)(O)C
InChI:
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChIKey:
YXVSKJDFNJFXAJ-UHFFFAOYSA-N

Cite this record

CBID:139139 http://www.chembase.cn/molecule-139139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-phenylbutan-2-ol
IUPAC Traditional name
benzenepropanol, α,α-dimethyl-
Synonyms
α,α-Dimethylbenzenepropanol
2-Methyl-4-phenyl-2-butanol
α,α-Dimethylbenzenepropanol
2-methyl-4-phenylbutan-2-ol
α,α-二甲基苯丙醇
2-甲基-4-苯基-2-丁醇
α,α-二甲基苯丙醇
CAS Number
103-05-9
EC Number
203-074-4
MDL Number
MFCD00004472
PubChem SID
24891614
162233388
PubChem CID
7632
FEMA ID
3629
Council of Europe Number
10281
Flavis Number
2.108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.385124  H Acceptors
H Donor LogD (pH = 5.5) 2.6362777 
LogD (pH = 7.4) 2.6362777  Log P 2.6362777 
Molar Refractivity 51.2869 cm3 Polarizability 20.104916 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)
Melting Point
31 - 33°C expand Show data source
31-33 °C(lit.) expand Show data source
Boiling Point
144 °C/85 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.966 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.509(lit.) expand Show data source
Hydrophobicity(logP)
2.42 expand Show data source
RTECS
EL5785000 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
German water hazard class
2 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
C6H5CH2CH2C(CH3)2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B18006 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W362905 external link
Features and Benefits
Lily, rose sweetness

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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