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659-70-1 molecular structure
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3-methylbutyl 3-methylbutanoate

ChemBase ID: 109440
Molecular Formular: C10H20O2
Molecular Mass: 172.2646
Monoisotopic Mass: 172.14632988
SMILES and InChIs

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

Cite this record

CBID:109440 http://www.chembase.cn/molecule-109440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl 3-methylbutanoate
IUPAC Traditional name
isoamyl isovalerate
Synonyms
ISOAMYL ISOVALERATE
Isoamyl isovalerate
Isopentyl 3-methylbutanoate
异戊酸异戊酯
CAS Number
659-70-1
EC Number
211-536-1
MDL Number
MFCD00048369
PubChem SID
24900854
162094824
24900855
PubChem CID
12613
FEMA ID
2085
Council of Europe Number
458
Flavis Number
9.463

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.96559  LogD (pH = 7.4) 2.96559 
Log P 2.96559  Molar Refractivity 49.6115 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
192-193 °C(lit.) expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
Density
0.854 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.412(lit.) expand Show data source
Organoleptic
apple; apricot; banana; mango; sweet; green; wine-like expand Show data source
apple; apricot; mango; sweet expand Show data source
RTECS
NY1508000 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
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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
95+% 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
Certificate of Analysis
Download expand Show data source
Impurities
<30% 2-methylbutyl isovalerate expand Show data source
Linear Formula
(CH3)2CHCH2CO2CH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211073 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W208515 external link
Biochem/physiol Actions
Taste at 1.0 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum
Sigma Aldrich - W208507 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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