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112-14-1 molecular structure
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octyl acetate

ChemBase ID: 110812
Molecular Formular: C10H20O2
Molecular Mass: 172.2646
Monoisotopic Mass: 172.14632988
SMILES and InChIs

SMILES:
CCCCCCCCOC(=O)C
Canonical SMILES:
CCCCCCCCOC(=O)C
InChI:
InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey:
YLYBTZIQSIBWLI-UHFFFAOYSA-N

Cite this record

CBID:110812 http://www.chembase.cn/molecule-110812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octyl acetate
IUPAC Traditional name
octyl acetate
Synonyms
octyl acetate
Acetic acid n-octyl ester
n-Octyl acetate
n-OCTYL ACETATE
Octyl ethanoate
n-Octyl acetate
Acetic acid octyl ester
Octyl acetate
乙酸正辛酯
乙酸辛基酯
乙酸辛酯
CAS Number
112-14-1
EC Number
203-939-6
MDL Number
MFCD00009562
Beilstein Number
1754554
PubChem SID
24901185
24901184
24898017
162096051
PubChem CID
8164
Chemspider ID
7872
FEMA ID
2806
Wikipedia Title
Octyl_acetate
Council of Europe Number
197
197c
Flavis Number
9.007

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.024722  LogD (pH = 7.4) 3.024722 
Log P 3.024722  Molar Refractivity 49.6904 cm3
Polarizability 19.910816 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
Practically insoluble in water expand Show data source
Soluble in octanol expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-38°C expand Show data source
-38.5°C expand Show data source
Boiling Point
199°C expand Show data source
210-211°C expand Show data source
211 °C(lit.) expand Show data source
211°C expand Show data source
Flash Point
186.8 °F expand Show data source
83°C (181.4°F) expand Show data source
86 °C expand Show data source
86°C(186°F) expand Show data source
Auto Ignition Point
515 °F expand Show data source
Density
0.867 g/mL at 25 °C(lit.) expand Show data source
0.868 expand Show data source
0.87 g/cm3 expand Show data source
0.871 g/ml expand Show data source
Refractive Index
1.418-1.421 expand Show data source
1.4190 expand Show data source
n20/D 1.418(lit.) expand Show data source
Vapor Density
5.9 (vs air) expand Show data source
Organoleptic
jasmine; fruity; herbaceous expand Show data source
melon expand Show data source
RTECS
AJ1400000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
German water hazard class
2 expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
NFPA704
NFPA 704 diagram
2
1
expand Show data source
LD50
3000 mg/kg (oral, rat)
5000 mg/kg (dermal, rabbit)
expand Show data source
Explode Limits
8.14 % expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
≥98% expand Show data source
≥99% expand Show data source
98+% expand Show data source
Grade
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
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CO2(CH2)7CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216451 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - O5500 external link
Packaging
5, 100 g in glass bottle
Sigma Aldrich - W280607 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9, 20 kg in poly drum
Sigma Aldrich - W280615 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in poly bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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