NP-MRD: Showing NP-Card for Terpinyl isobutyrate (NP0336802)

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Record Information

Version

2.0

Created at

2024-09-11 07:53:08 UTC

Updated at

2024-09-11 07:53:08 UTC

NP-MRD ID

NP0336802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terpinyl isobutyrate

Description

Terpinyl isobutyrate was first documented in 2018 (PMID: 30300729). Based on a literature review very few articles have been published on Terpinyl isobutyrate (PMID: 37867997).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310252D          

 16 16  0  0  0  0            999 V2000
    1.4292    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC(C)(C)C1CCC(C)=CC1

> <INCHI_IDENTIFIER>
InChI=1/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3

> <INCHI_KEY>
SMQUXKIIXFOJKI-UHFFFAOYNA-N

> <FORMULA>
C14H24O2

> <MOLECULAR_WEIGHT>
224.344

> <EXACT_MASS>
224.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.890920740914794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

> <JCHEM_LOGP>
3.8589450433333314

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.08249565668742

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.8148

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
terpinyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.668   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.668   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.336   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.001   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.336   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.336   5.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.336  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.001  -1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.336  -2.695   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.001  -3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.001  -5.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.333  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.668  -3.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.333  -1.155   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
Terpinyl isobutyric acid	Generator

Chemical Formula

C₁₄H₂₄O₂

Average Mass

224.3440 Da

Monoisotopic Mass

224.17763 Da

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate

Traditional Name

terpinyl isobutyrate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC(C)(C)C1CCC(C)=CC1

InChI Identifier

InChI=1/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3

InChI Key

SMQUXKIIXFOJKI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.86	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	66.81 m³·mol⁻¹	ChemAxon
Polarizability	26.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Agour A, Mssillou I, Allali A, Chebaibi M, El Abdali Y, El Barnossi A, Bin Jardan YA, Wondmie GF, Nafidi HA, Bourhia M, Bari A, Lyoussi B, Derwich E: Pharmacological activities of chemically characterized essential oils from Haplophyllum tuberculatum (Forssk.). Front Chem. 2023 Oct 6;11:1251449. doi: 10.3389/fchem.2023.1251449. eCollection 2023. [PubMed:37867997 ]
Api AM, Belsito D, Botelho D, Bruze M, Burton GA Jr, Buschmann J, Dagli ML, Date M, Dekant W, Deodhar C, Francis M, Fryer AD, Jones L, Joshi K, La Cava S, Lapczynski A, Liebler DC, O'Brien D, Patel A, Penning TM, Ritacco G, Romine J, Sadekar N, Salvito D, Schultz TW, Sipes IG, Sullivan G, Thakkar Y, Tokura Y, Tsang S: RIFM fragrance ingredient safety assessment, terpinyl isobutyrate, CAS Registry Number 7774-65-4. Food Chem Toxicol. 2018 Dec;122 Suppl 1:S511-S520. doi: 10.1016/j.fct.2018.10.014. Epub 2018 Oct 6. [PubMed:30300729 ]

Showing NP-Card for Terpinyl isobutyrate (NP0336802)

MOL for NP0336802 (Terpinyl isobutyrate)

3D MOL for NP0336802 (Terpinyl isobutyrate)

3D SDF for NP0336802 (Terpinyl isobutyrate)

3D-SDF for NP0336802 (Terpinyl isobutyrate)

PDB for NP0336802 (Terpinyl isobutyrate)

3D PDB for NP0336802 (Terpinyl isobutyrate)

SMILES for NP0336802 (Terpinyl isobutyrate)

INCHI for NP0336802 (Terpinyl isobutyrate)

Structure for NP0336802 (Terpinyl isobutyrate)

3D Structure for NP0336802 (Terpinyl isobutyrate)