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10094-34-5 molecular structure
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2-methyl-1-phenylpropan-2-yl butanoate

ChemBase ID: 146790
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
CCCC(=O)OC(C)(C)Cc1ccccc1
Canonical SMILES:
CCCC(=O)OC(Cc1ccccc1)(C)C
InChI:
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey:
SHSGYHAHMQLYRB-UHFFFAOYSA-N

Cite this record

CBID:146790 http://www.chembase.cn/molecule-146790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-phenylpropan-2-yl butanoate
IUPAC Traditional name
2-methyl-1-phenylpropan-2-yl butanoate
Synonyms
α,α-Dimethylphenethyl butyrate
α,α-二甲基苯乙醇丁酸酯
CAS Number
10094-34-5
EC Number
233-221-8
MDL Number
MFCD00027132
PubChem SID
24901043
162240982
PubChem CID
24915
FEMA ID
2394
Council of Europe Number
2084
Flavis Number
9.232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W239402 external link Add to cart Please log in.
Data Source Data ID
PubChem 24915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7779388  LogD (pH = 7.4) 3.7779388 
Log P 3.7779388  Molar Refractivity 65.0653 cm3
Polarizability 25.832304 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
237-255 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.969 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4839(lit.) expand Show data source
Organoleptic
herbaceous; plum expand Show data source
RTECS
ET0130000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
38-43-51/53 expand Show data source
Safety Statements
36/37-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317 expand Show data source
GHS Precautionary statements
P280 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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥95% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Linear Formula
CH3CH2CH2CO2C(CH3)2CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W239402 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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