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Limonene
CAS: 7705-14-8 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7705-14-8
Molecular Formula:
C10H16
Molecular Weight:
136.23799999999997 g/mol
Names and Synonyms:
Limonene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
p-Mentha-1,8-diene
1-Methyl-4-(1-methylethenyl)cyclohexene
Cajeputene
Cinene
Kautschin
Nesol
Limonene
1-Methyl-4-isopropenyl-1-cyclohexene
α-Limonene
Dipentene
1,8-p-Menthadiene
Limonen
Cajeputen
Cinen
Dipenten
Eulimen
4-Isopropenyl-1-methyl-1-cyclohexene
4-Isopropenyl-1-methylcyclohexene
1-Methyl-4-isopropenylcyclohexene
Flavor orange
Orange flavor
1-Methyl-p-isopropenyl-1-cyclohexene
PC 560
Goldflush II
(±)-Dipentene
(±)-Limonene
dl-Limonene
DL-Limonene
(±)-α-Limonene
NSC 21446
NSC 844
Roti-Histol
SF 001
Orange X
1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Lemosol
Florasolv DPE
(±)-1-Methyl-4-(1-methylvinyl)cyclohexene
1-Methyl-4-(1-methylvinyl)cyclohexene
Identifiers:
SMILES:
C=C(C)C1CC=C(C)CC1
InChI:
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.84 g/cm³ | Legacy Database |
cas-boiling-point | 175.5-176.5 °C @ Press: 763 Torr None | Legacy Database |
cas-canonical-smile | C=C(C)C1CC=C(C)CC1 None | Legacy Database |
cas-density | 0.8402 g/cm3 @ Temp: 20.85 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=XMGQYMWWDOXHJM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -95.5 °C None | Legacy Database |
cas-name | Limonene None | Legacy Database |
LogP | 3.308900000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.23799999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 45.91200000000003 | RDKit |