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123-86-4 molecular structure
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butyl acetate

ChemBase ID: 105734
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CCCCOC(=O)C
Canonical SMILES:
CCCCOC(=O)C
InChI:
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey:
DKPFZGUDAPQIHT-UHFFFAOYSA-N

Cite this record

CBID:105734 http://www.chembase.cn/molecule-105734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl acetate
IUPAC Systematic name
Butyl ethanoate
IUPAC Traditional name
butyl acetate
Synonyms
Acetic acid-n-Butyl Ester
Butyl Acetate
1-Butylacetate
n-BUTYL ACETATE ACS REAGENT GRADE
N-BUTYL ACETATE, HPLC/SPECTRO GRADE
· Acetic acid, n-butyl ester
· Butile
Butyl acetate
Butyl acetate
Acetic acid n-butyl ester
n-Butyl acetate
n-Butyl acetate, Semiconductor Grade
n-Butyl acetate, HPLC Grade
乙酸丁酯
乙酸正丁酯
乙酸正丁酯,半导体级
乙酸正丁酯, HPLC级
CAS Number
123-86-4
EC Number
204-658-1
MDL Number
MFCD00009445
Beilstein Number
1741921
Merck Index
141535
PubChem SID
24900681
24869485
24878221
162092606
24857288
24886532
24900682
24865126
24860016
24856388
PubChem CID
31272
CHEBI ID
31328
CHEMBL
284391
Chemspider ID
29012
FEMA ID
2174
KEGG ID
C12304
Unique Ingredient Identifier
464P5N1905
Wikipedia Title
Butyl_acetate
Council of Europe Number
194c
194
Flavis Number
9.004

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2464473  LogD (pH = 7.4) 1.2464473 
Log P 1.2464473  Molar Refractivity 31.2864 cm3
Polarizability 12.552849 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)
Solubility
10 g/L (20.0 °C) in water expand Show data source
Apperance
APHA: ≤10 expand Show data source
Colorless liquid with fruity odor expand Show data source
Liquid expand Show data source
Melting Point
-76 °C expand Show data source
-77°C expand Show data source
-78 °C(lit.) expand Show data source
-78°C expand Show data source
Boiling Point
124 - 128 °C at 1013 hPa expand Show data source
124-126 °C(lit.) expand Show data source
124-126°C expand Show data source
127°C expand Show data source
Flash Point
23 °C expand Show data source
25 °C (closed cup and DIN 51755) expand Show data source
25°C(77°F) expand Show data source
27°C (80.6°F) expand Show data source
73.4 °F expand Show data source
74 °F expand Show data source
Auto Ignition Point
420 °C (DIN 51794) expand Show data source
790 °F expand Show data source
Density
.879 g/cm3 at 20 °C expand Show data source
0.88 g/cm3 expand Show data source
0.88 g/mL at 25 °C(lit.) expand Show data source
0.881 expand Show data source
Refractive Index
1.394 (20.0 °C) expand Show data source
1.3945 expand Show data source
n20/D 1.394 expand Show data source
n20/D 1.394(lit.) expand Show data source
n20/D 1.3940-1.3960 expand Show data source
Vapor Pressure
10 mmHg ( 20 °C) expand Show data source
13 hPa at 20 °C expand Show data source
15 mmHg ( 25 °C) expand Show data source
8 mmHg ( 20 °C) expand Show data source
Vapor Density
4 (vs air) expand Show data source
4.0 (air = 1) expand Show data source
4.01 (vs air) expand Show data source
Absorption Wavelength
λ: 254 nm Amax: 1.0 expand Show data source
λ: 256 nm Amax: 1.0 expand Show data source
λ: 260 nm Amax: 0.20 expand Show data source
λ: 275 nm Amax: 0.04 expand Show data source
λ: 300 nm Amax: 0.02 expand Show data source
λ: 320-400 nm Amax: 0.01 expand Show data source
Organoleptic
banana; fruity; sweet; green expand Show data source
fruity expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AF350000 expand Show data source
AF7350000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1123 expand Show data source
UN1123 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-66-67 expand Show data source
R:10-36/37-53 expand Show data source
Safety Statements
2-25 expand Show data source
25 expand Show data source
S:9-16-26-29 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
Main Hazard
Flammable expand Show data source
Explode Limits
7.6 % expand Show data source
GHS Hazard statements
H226-H336 expand Show data source