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110-19-0 molecular structure
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2-methylpropyl acetate

ChemBase ID: 109614
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CC(C)COC(=O)C
Canonical SMILES:
CC(COC(=O)C)C
InChI:
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChIKey:
GJRQTCIYDGXPES-UHFFFAOYSA-N

Cite this record

CBID:109614 http://www.chembase.cn/molecule-109614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropyl acetate
IUPAC Traditional name
isobutyl acetate
Synonyms
ISOBUTYL ACETATE
Isobutyl acetate
acetic acid
isobutyl ester
Acetic acid isobutyl ester
乙酸异丁酯
CAS Number
110-19-0
EC Number
203-745-1
MDL Number
MFCD00008932
Beilstein Number
1741909
Merck Index
145130
PubChem SID
24900889
162095248
24890060
24900888
24878224
PubChem CID
8038
CHEBI ID
50569
CHEMBL
46999
Chemspider ID
7747
FEMA ID
2175
Unique Ingredient Identifier
7CR47FO6LF
Wikipedia Title
Isobutyl_acetate
Council of Europe Number
195c
195
Flavis Number
9.005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.1668515 
LogD (pH = 7.4) 1.1668515  Log P 1.1668515 
Molar Refractivity 31.157 cm3 Polarizability 12.552849 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Slightly soluble
0.63-0.7g/100g at 20 °C in water
expand Show data source
Apperance
Colourless liquid expand Show data source
Melting Point
-98.6°C expand Show data source
-99 °C(lit.) expand Show data source
-99°C expand Show data source
-99°C expand Show data source
Boiling Point
111°C expand Show data source
115-117 °C(lit.) expand Show data source
116-117°C expand Show data source
118°C expand Show data source
Flash Point
18°C(64°F) expand Show data source
22 °C expand Show data source
71.6 °F expand Show data source
Auto Ignition Point
793 °F expand Show data source
Density
0.858 g/ml expand Show data source
0.867 g/mL at 25 °C(lit.) expand Show data source
0.870 expand Show data source
0.875 g/cm3, liquid expand Show data source
Refractive Index
1.3895 expand Show data source
n20/D 1.39(lit.) expand Show data source
n20/D 1.390 expand Show data source
Vapor Pressure
15 mmHg ( 20 °C) expand Show data source
Vapor Density
>4 (vs air) expand Show data source
Organoleptic
apple; banana; ethereal; pear; pineapple; sweet expand Show data source
apple; banana; pear; pineapple; sweet; wine-like; minty expand Show data source
RTECS
AI4022500 expand Show data source
AI4025000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1213 expand Show data source
UN1213 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
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-66 expand Show data source
R:11-66 expand Show data source
Safety Statements
16-23-25-29-33 expand Show data source
S:16-23-25-29-33 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
10.5 % expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H303 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P261-P262-P243 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 1213 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. 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
>99.8% (GC) expand Show data source
≥97% expand Show data source
≥98% expand Show data source
≥98.5% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% 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
puriss. 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
CH3COOCH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211837 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W217514 external link
Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum
Sigma Aldrich - W217506 external link
Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, banana, cocoa, fig, grape, grape brandy, pear, pineapple, sherry, strawberry and wine.
Packaging
1 kg in aluminum bottle
1 sample in glass bottle
4, 9, 20 kg in comp drum
Sigma Aldrich - 537470 external link
Packaging
1, 3 L in glass bottle
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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