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Heptyl Butyrate
CAS: 5870-93-9 | C11H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5870-93-9
Molecular Formula:
C11H22O2
Molecular Mass:
186.30 g/mol
Names and Synonyms:
Heptyl Butyrate
Butanoic acid, heptyl ester
Butyric acid, heptyl ester
Heptyl butyrate
Heptyl butanoate
Identifiers:
SMILES:
CCCCCCCOC(=O)CCC
InChI:
InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
225.8 °C
CAS Common Chemistry
Melting Point
-57.5 °C
CAS Common Chemistry
Density
0.88 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 | 186.30 g/mol | CAS Common Chemistry |
| 186.29499999999996 g/mol | RDKit | |
| 186.161979944 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8827 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 225.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPQHLIYIQARLQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -57.5 °C | CAS Common Chemistry |
| Name | Heptyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3001000000000023 | RDKit |
| Molar Refractivity | 54.62600000000005 | RDKit |
