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120-50-3 molecular structure
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2-methylpropyl benzoate

ChemBase ID: 137394
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
CC(C)COC(=O)c1ccccc1
Canonical SMILES:
CC(COC(=O)c1ccccc1)C
InChI:
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey:
KYZHGEFMXZOSJN-UHFFFAOYSA-N

Cite this record

CBID:137394 http://www.chembase.cn/molecule-137394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl benzoate
IUPAC Traditional name
2-methylpropyl benzoate
Synonyms
Isobutyl benzoate
Benzoic acid isobutyl ester
苯甲酸异丁酯
CAS Number
120-50-3
EC Number
204-401-3
MDL Number
MFCD00048344
Beilstein Number
2045961
PubChem SID
162231657
24851706
24900897
PubChem CID
61048
FEMA ID
2185
Council of Europe Number
567
Flavis Number
9.757

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.221026  LogD (pH = 7.4) 3.221026 
Log P 3.221026  Molar Refractivity 51.8275 cm3
Polarizability 20.271503 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
241-242 °C(lit.) expand Show data source
242°C expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
96°C(204°F) expand Show data source
Density
0.994 expand Show data source
0.996 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4940 expand Show data source
n20/D 1.495(lit.) expand Show data source
Organoleptic
chocolate; floral; rose expand Show data source
RTECS
DH4185000 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
TSCA Listed
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
Linear Formula
C6H5CO2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W218502 external link
Packaging
1 kg in glass bottle
5 kg in poly drum
Sigma Aldrich - 195715 external link
Packaging
1 kg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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