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123-92-2 molecular structure
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3-methylbutyl acetate

ChemBase ID: 104196
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

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

Cite this record

CBID:104196 http://www.chembase.cn/molecule-104196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbutyl acetate
IUPAC Traditional name
banana oil
Synonyms
Isoamyl acetate
Isoamyl acetate
Isopentyl acetate
Acetic acid 3-methylbutyl ester
Isopentyl acetate
ISOAMYL ACETATE
ISO-AMYL ACETATE, ACS GRADE
Isopentyl Alcohol Acetate
Bananan Oil
Pear Oil
ISO-AMYL ACETATE, CERTIFIED GRADE
banana oil
isopentyl ethanoate
pear essence
3-methylbutyl acetate
3-methylbutyl ethanoate
Acetic acid isopentyl ester
3-甲基-1-丁醇乙酸酯
乙酸异戊酯
醋酸异戊酯
乙酸异戊酯
CAS Number
123-92-2
EC Number
204-662-3
MDL Number
MFCD00008946
Beilstein Number
1744750
Merck Index
145111
PubChem SID
24847106
24900822
24900821
24887507
24858550
162091556
PubChem CID
31276
CHEBI ID
31725
CHEMBL
42013
Chemspider ID
29016
FEMA ID
2055
KEGG ID
C12296
Unique Ingredient Identifier
Z135787824
Wikipedia Title
Isoamyl_acetate
Council of Europe Number
214
214c
Flavis Number
9.024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5334665  LogD (pH = 7.4) 1.5334665 
Log P 1.5334665  Molar Refractivity 35.835 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
-78 °C(lit.) expand Show data source
-78°C expand Show data source
-78.5 °C (-109 °F) expand Show data source
-78.5°C expand Show data source
-78°C expand Show data source
Boiling Point
142 °C (288 °F) expand Show data source
142 °C/756 mmHg(lit.) expand Show data source
142°C expand Show data source
142°C expand Show data source
Flash Point
25 °C expand Show data source
25°C expand Show data source
25°C(77°F) expand Show data source
77 °F expand Show data source
Auto Ignition Point
360 °C (680 °F) expand Show data source
680 °F expand Show data source
Density
0.876 expand Show data source
0.876 at 20 °C (water = 1) expand Show data source
0.876 g/cm3 expand Show data source
0.876 g/ml expand Show data source
0.876 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.400 expand Show data source
n20/D 1.4(lit.) expand Show data source
n20/D 1.400 expand Show data source
Vapor Pressure
4 mm Hg (0.533 kPa) at 20 °C, 1 mm Hg at 0 °C, 10 mm Hg at 35.2 °C, 40 mm Hg at 62.1 °C, 100 mm expand Show data source
5 mmHg ( 25 °C) expand Show data source
Vapor Density
4.49 (air = 1) expand Show data source
4.5 (vs air) expand Show data source
Organoleptic
banana; pear expand Show data source
banana; sweet expand Show data source
Storage Condition
Room Temperature (15-30°C), Store Under Nitrogen expand Show data source
RTECS
NS9800000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1104 expand Show data source
UN1104 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
Download expand Show data source
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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
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-66 expand Show data source
R:10 expand Show data source
Safety Statements
23-25 expand Show data source
S:9-16 expand Show data source
S:9-16-29 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
NFPA704
NFPA 704 diagram
3
1
0
expand Show data source
Explode Limits
7.5 % expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H335 expand Show data source
H226-H335 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
P261 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 1104 3/PG 3 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
≥93.0% expand Show data source
≥95% expand Show data source
≥97% expand Show data source
≥97.0% (GC) expand Show data source
≥98% (GC) expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99.7% (GC) expand Show data source
70% isoamyl acetate basis expand Show data source
98% expand Show data source
99%, cont. ca 10% other isomers expand Show data source
Grade
ACS expand Show data source
analytical standard, for terpene analysis expand Show data source
anhydrous 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
purum expand Show data source
reagent grade expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Evaporation Residue
<0.0005% expand Show data source
Impurities
<0.005% water expand Show data source
≤0.005% non-volatile matter expand Show data source
≤0.02% free acid (as CH3COOH) expand Show data source
≤0.1% water (Karl Fischer) expand Show data source
30% 2-methylbutyl acetate expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3COOCH2CH2CH(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155077 external link
(Acetic acid 3-methylbutyl ester) 1 ml = approx. 0.87 g Pheromone for Lobesia botrana and Manduca sexta. Also sting pheromone for Apis mellifera.
MP Biomedicals - 05211809 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W205508 external link
Packaging
1 kg in poly bottle
4, 9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum
Sigma Aldrich - W205532 external link
Packaging
1 kg in glass bottle
4, 9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum
Sigma Aldrich - 306967 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Application
Sting pheromone of the honeybee.1
Sigma Aldrich - 112674 external link
Packaging
100, 500 mL in glass bottle
20 L in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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