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Butyl Stearate
CAS: 123-95-5 | C22H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-95-5
Molecular Formula:
C22H44O2
Molecular Mass:
340.59 g/mol
Names and Synonyms:
Butyl Stearate
Octadecanoic acid, butyl ester
Stearic acid, butyl ester
Apex 4
n-Butyl octadecanoate
Butyl stearate
Kesscoflex BS
Polycizer 332
RC Plasticizer B 17
n-Butyl stearate
Witcizer 200
Witcizer 201
Butyl octadecanoate
Emerest 2325
Groco 5810
Tegester Butyl Stearate
Wickenol 122
Kessco BSC
Starfol BS 100
Uniflex BYS-Code C
NJLUB BS
Exceparl BS
Loxiol G 31
Kemester 5510
Crodamol BS
Nissan Unister M 476
Emerest 2326
Nikkol BS
NSC 4820
Kessco BS-COS
DL 100
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI:
InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3
Key Properties
Boiling Point
343 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Density
0.85 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.59 g/mol | CAS Common Chemistry |
| 340.5920000000001 g/mol | RDKit | |
| 340.334130648 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.854 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 343 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)CCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h3-21H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULBTUVJTXULMLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | Butyl stearate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 7.591200000000009 | RDKit |
| Molar Refractivity | 105.4130000000001 | RDKit |
