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41519-18-0 molecular structure
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3-methylbutyl 2-methylbut-2-enoate

ChemBase ID: 149346
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
C/C=C(\C)/C(=O)OCCC(C)C
Canonical SMILES:
C/C=C(/C(=O)OCCC(C)C)\C
InChI:
InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3
InChIKey:
ZARFDQHJMNVNLE-UHFFFAOYSA-N

Cite this record

CBID:149346 http://www.chembase.cn/molecule-149346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl 2-methylbut-2-enoate
IUPAC Traditional name
3-methylbutyl 2-methylbut-2-enoate
Synonyms
Isoamyl tiglate
(E)-2-甲基巴豆酸异戊酯
CAS Number
41519-18-0
EC Number
255-423-5
MDL Number
MFCD00016628
PubChem SID
24902000
162243513
PubChem CID
5463682

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W501018 external link Add to cart Please log in.
Data Source Data ID
PubChem 5463682 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3052783  LogD (pH = 7.4) 3.3052783 
Log P 3.3052783  Molar Refractivity 50.5133 cm3
Polarizability 19.670214 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
204-205 °C(lit.) expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
Density
0.897 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441(lit.) expand Show data source
Organoleptic
fruity; wine-like expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Allergens
no known allergens, no known allergens expand Show data source
Purity
≥97% expand Show data source
Linear Formula
CH3CH=C(CH3)CO2CH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W501018 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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