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108-64-5 molecular structure
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ethyl 3-methylbutanoate

ChemBase ID: 110664
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
CCOC(=O)CC(C)C
Canonical SMILES:
CCOC(=O)CC(C)C
InChI:
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
InChIKey:
PPXUHEORWJQRHJ-UHFFFAOYSA-N

Cite this record

CBID:110664 http://www.chembase.cn/molecule-110664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methylbutanoate
IUPAC Traditional name
ethyl isovalerate
Synonyms
Ethyl isovalerate
Ethyl isopentanoate
Ethyl 3-methylbutyrate
ETHYL ISOVALERATE
异戊酸乙酯
CAS Number
108-64-5
EC Number
203-602-3
MDL Number
MFCD00009203
Beilstein Number
1744677
Merck Index
143816
PubChem SID
24901111
24847081
24886231
162095904
24881754
24901110
PubChem CID
7945
FEMA ID
2463
Council of Europe Number
442
Flavis Number
9.447

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7114799  LogD (pH = 7.4) 1.7114799 
Log P 1.7114799  Molar Refractivity 35.9379 cm3
Polarizability 14.389824 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)
Melting Point
-99 °C(lit.) expand Show data source
-99°C expand Show data source
Boiling Point
131-133 °C(lit.) expand Show data source
131-133°C expand Show data source
Flash Point
26°C(78°F) expand Show data source
27 °C expand Show data source
80.6 °F expand Show data source
Density
0.864 g/mL at 25 °C(lit.) expand Show data source
0.866 expand Show data source
Refractive Index
1.3960 expand Show data source
n20/D 1.396(lit.) expand Show data source
n20/D 1.397 expand Show data source
n20/D 1.398 expand Show data source
Vapor Pressure
7.5 mmHg ( 20 °C) expand Show data source
Organoleptic
apple expand Show data source
RTECS
NY1504000 expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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 3272 3/PG 3 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
≥97.0% (GC) expand Show data source
≥98% expand Show data source
≥99.7% (GC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
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
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
(CH3)2CHCH2COOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215872 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W246301 external link
Packaging
1 kg in poly bottle
4 kg in steel drum
1 sample in glass bottle
20 kg in comp drum
Sigma Aldrich - 112283 external link
Packaging
100, 500 mL in glass bottle
Sigma Aldrich - W246328 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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