NP-MRD: Showing NP-Card for Dodecyl acetate (NP0071151)

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Record Information

Version

2.0

Created at

2022-04-28 16:33:01 UTC

Updated at

2022-04-28 16:33:02 UTC

NP-MRD ID

NP0071151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dodecyl acetate

Description

Dodecyl acetate, also known as acetate C-12 or fema 2616, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Dodecyl acetate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dodecyl acetate is a sweet, clean, and fresh tasting compound. Outside of the human body, Dodecyl acetate has been detected, but not quantified in, a few different foods, such as citrus, fruits, and herbs and spices. This could make dodecyl acetate a potential biomarker for the consumption of these foods. Dodecyl acetate is found in Abelmoschus moschatus, Anthemis aciphylla, Anthemis aciphylla BOISS.var.discoidea BOISS, Citrus iyo, Citrus maxima, Etlingera elatior, Mandragora officinarum, Ophrys splendida and Trifolium pratense. Dodecyl acetate or lauryl acetate, CH3COO(CH2)11CH3, is the dodecyl ester of acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 43  0  0  0  0  0  0  0  0999 V2000
    6.4523    0.9602   -0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834   -0.4706   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819   -0.5460   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    0.2967    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5897    0.1587    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    0.5980   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    0.4418   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.9630    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -1.0405    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277   -0.5755   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -0.6825   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1780    0.1785    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5834    0.1464    0.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4377    0.5781   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8960    0.5224   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0091    1.0195   -1.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680    1.0535   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.5990   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496    1.4183    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -1.1238   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263   -0.8749    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.1262   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -1.6006   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    1.3728    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -0.0539    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.9512    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    0.7095    1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.6433   -0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -0.0270   -1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.7642   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    1.1535    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051   -1.5861   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.3692    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.0587    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -0.3255    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069    0.5274   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.1080   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -1.7647   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330   -0.4230   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -0.2477    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233    1.2082    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1826   -0.4673    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1155    1.2810    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4665    0.7550   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
M  END


  Mrv0541 05061310462D          

 16 15  0  0  0  0            999 V2000
   -7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3

> <INCHI_KEY>
VZWGRQBCURJOMT-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.241786493244206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecyl acetate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
4.8029966763333345

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812176968582

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.0944

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.684  -9.542   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.351  -7.232   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   14                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   16                                                       
CONECT   14    2   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Value	Source
Dodecyl acetic acid	Generator
1-Dodecanol acetate	HMDB
Acetate C-12	HMDB
Acetate C12	HMDB
Acetic acid, dodecyl ester	HMDB
Dodecan-1-yl acetate	HMDB
Dodecanol acetate	HMDB
Dodecanyl acetate	HMDB
Dodecanyl ethanoate	HMDB
Dodecyl alcohol acetate	HMDB
Dodecyl alcohol, acetate	HMDB
FEMA 2616	HMDB
Lauryl acetate	HMDB
Lauryl ethanoate	HMDB
N-Dodecyl acetate	HMDB
N-Dodecyl ethanoate	HMDB
Okimelanolure	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Mass

228.3709 Da

Monoisotopic Mass

228.20893 Da

IUPAC Name

dodecyl acetate

Traditional Name

dodecyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOC(C)=O

InChI Identifier

InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3

InChI Key

VZWGRQBCURJOMT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus moschatus	LOTUS Database	35616633
Anthemis aciphylla	LOTUS Database	35616633
Anthemis aciphylla BOISS.var.discoidea BOISS	Plant	KNApSAcK
Citrus iyo	LOTUS Database	35616633
Citrus maxima	LOTUS Database	35616633
Etlingera elatior	LOTUS Database	35616633
Mandragora officinarum	LOTUS Database	35616633
Ophrys x splendida	LOTUS Database	35616633
Trifolium pratense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010262 )

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	6.04	ALOGPS
logP	4.8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-7	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	12	ChemAxon
Refractivity	68.09 m³·mol⁻¹	ChemAxon
Polarizability	30.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038969

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018455

KNApSAcK ID

C00030154

Chemspider ID

7913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dodecyl acetate

METLIN ID

Not Available

PubChem Compound

8205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dodecyl acetate (NP0071151)

MOL for NP0071151 (Dodecyl acetate)

3D MOL for NP0071151 (Dodecyl acetate)

3D SDF for NP0071151 (Dodecyl acetate)

3D-SDF for NP0071151 (Dodecyl acetate)

PDB for NP0071151 (Dodecyl acetate)

3D PDB for NP0071151 (Dodecyl acetate)

SMILES for NP0071151 (Dodecyl acetate)

INCHI for NP0071151 (Dodecyl acetate)

Structure for NP0071151 (Dodecyl acetate)

3D Structure for NP0071151 (Dodecyl acetate)