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Limonene

CAS: 138-86-3 | C10H16

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 138-86-3
Molecular Formula: C10H16
Molecular Weight: 136.23799999999997 g/mol

Names and Synonyms:

Limonene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
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
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

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.

External Resources

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
wikipedia_url https://en.wikipedia.org/wiki/Limonene None 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
wikipedia-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

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