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Acetic acid octyl ester(CAS No. 112-14-1)

Acetic acid octyl ester C10H20O2 (cas 112-14-1) Molecular Structure

112-14-1 Structure

Identification and Related Records

【Name】
Acetic acid octyl ester
【Iupac name】
octyl acetate
【CAS Registry number】
112-14-1
【Synonyms】
Octylalcohol acetate (6CI)
1-Acetoxyoctane
1-Octanol acetate
1-Octyl acetate
Acetic acid octanyl ester
Caprylyl acetate
NSC 67348
n-Octylacetate
【EINECS(EC#)】
203-939-6
【Molecular Formula】
C10H20O2 (Products with the same molecular formula)
【Molecular Weight】
172.27
【Inchi】
InChI=1/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
【InChIKey】
YLYBTZIQSIBWLI-UHFFFAOYSA-N
【Canonical SMILES】
CCCCCCCCOC(=O)C
【MOL File】
112-14-1.mol

Chemical and Physical Properties

【Appearance】
Colorless liquid
【Density】
0.868
【Melting Point】
-38.00 -37.00 °C. @ 760.00 mm Hg
【Boiling Point】
211℃
【Refractive Index】
1.4175-1.4195
【Flash Point】
86℃
【Water】
insoluble in water
【Solubilities】
insoluble in water
【Stability】
No data.
【Storage temp】
Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
【Computed Properties】
Molecular Weight:172.2646 [g/mol]
Molecular Formula:C10H20O2
XLogP3:3.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:8
Exact Mass:172.14633
MonoIsotopic Mass:172.14633
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Formal Charge:0
Complexity:110
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:261

Safety and Handling

【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Safety】

Risk Statements of Octyl Acetate (CAS NO.112-14-1): 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25 
S24/25: Avoid contact with skin and eyes.
WGK Germany: 2
RTECS  AJ1400000

【PackingGroup 】
Z01
【Specification】

CLEAR COLOURLESS LIQUID
Safety Statements:24/25
24/25:Avoid contact with skin and eyes

Supplier Location

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Telephone:86-311-69010560
Raw materials

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