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5,6,7,7A-Tetrahydro-4,4,7A-Trimethyl-2(4H)-Benzofuranone
CAS: 15356-74-8 | C11H16O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
15356-74-8
Molecular Formula:
C11H16O2
Molecular Mass:
180.25 g/mol
Names and Synonyms:
5,6,7,7A-Tetrahydro-4,4,7A-Trimethyl-2(4H)-Benzofuranone
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone
(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone
2,4,5,6,7,7a-Hexahydro-4,4,7a-trimethylbenzofuran-2-one
4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-2(6H)-benzofuranone
9-Oxa-1,5,5-trimethylbicyclo[4.3.0]non-6-en-8-one
Dihydroactinolide
(±)-Dihydroactinidiolide
Dihydroactindiolide
5,8,7,7-Tetrahydro-4,4,7a-trimethyl-α-benzofuranone
5,6,7,7α-Tetrahydro-4,4,7α-trimethyl-2(4H)-benzofuranone
Identifiers:
SMILES:
CC1(C)CCCC2(C)OC(=O)C=C12
InChI:
InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
63 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
40-41 °C
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 | 180.25 g/mol | CAS Common Chemistry |
| 180.24699999999999 g/mol | RDKit | |
| 180.115029752 g/mol | RDKit | |
| Boiling Point | 63 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2(C(=C1)C(C)(C)CCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMKHDCBNRDRUEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40-41 °C | CAS Common Chemistry |
| Name | 5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.4384000000000006 | RDKit |
| Molar Refractivity | 50.21200000000003 | RDKit |
