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2445-77-4 molecular structure
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2-methylbutyl 3-methylbutanoate

ChemBase ID: 150336
Molecular Formular: C10H20O2
Molecular Mass: 172.2646
Monoisotopic Mass: 172.14632988
SMILES and InChIs

SMILES:
CCC(C)COC(=O)CC(C)C
Canonical SMILES:
CCC(COC(=O)CC(C)C)C
InChI:
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey:
CYGPPWVXOWCHJB-UHFFFAOYSA-N

Cite this record

CBID:150336 http://www.chembase.cn/molecule-150336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbutyl 3-methylbutanoate
IUPAC Traditional name
2-methylbutyl 3-methylbutanoate
Synonyms
2-Methylbutyl 3-methylbutanoate
2-Methylbutyl isovalerate
3-甲基丁酸2-甲基丁酯
异戊酸2-甲基丁酯
CAS Number
2445-77-4
EC Number
219-496-7
MDL Number
MFCD00209537
PubChem SID
162244497
24901747
24901746
PubChem CID
62445
FEMA ID
3506
Council of Europe Number
10772
Flavis Number
9.531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62445 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0435438  LogD (pH = 7.4) 3.0435438 
Log P 3.0435438  Molar Refractivity 49.5345 cm3
Polarizability 19.910816 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
191-195 °C(lit.) expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
Density
0.858 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.414(lit.) expand Show data source
Organoleptic
apple expand Show data source
apple; fatty; sweet; herbaceous; waxy; minty; wine-like; soapy expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
Linear Formula
(CH3)2CHCH2CO2CH2CH(CH3)C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W350613 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum
Sigma Aldrich - W350605 external link
Biochem/physiol Actions
Taste at 15 ppm
Other Notes
Natural occurrence: Peppermint, Scotch spearmint, sherry and whiskey.
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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