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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:34:14 UTC

Update Date

2023-02-21 17:25:23 UTC

HMDB ID

HMDB0036432

Secondary Accession Numbers

HMDB36432

Metabolite Identification

Common Name

Isobutyl salicylate

Description

Isobutyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Isobutyl salicylate is a bitter, clover, and floral tasting compound. Based on a literature review very few articles have been published on Isobutyl salicylate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309082D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036432

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

> <INCHI_KEY>
PTXDBYSCVQQBNF-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.012126602306807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methylpropyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.567460634333334

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719441031510629

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287631320518888

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
53.808400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl 2-hydroxybenzoate

> <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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   14                                                       
CONECT    8    1    2    7                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0036432
HETATM    1  C1  UNL     1      -2.899  -1.050   0.712  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.853   0.022  -0.343  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.125   0.859  -0.208  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.695   0.954  -0.182  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.450   0.283  -0.252  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.736   0.943  -0.131  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.663   2.197   0.049  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.028   0.285  -0.198  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.197   1.045  -0.063  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.460   0.525  -0.110  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.625  -0.827  -0.303  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.504  -1.601  -0.439  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.204  -1.061  -0.389  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.133  -1.905  -0.535  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.928  -1.187   1.111  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.217  -0.889   1.550  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.632  -2.049   0.264  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.793  -0.455  -1.339  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.033   0.238  -0.351  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.041   1.678  -0.940  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.100   1.299   0.811  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.791   1.742  -0.963  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.757   1.428   0.803  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.046   2.123   0.090  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.348   1.135  -0.003  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.633  -1.275  -0.345  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.563  -2.668  -0.592  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.177  -1.787  -0.539  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14
CONECT   14   28
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobutyl salicylic acid	Generator
2-Isobutoxycarbonylphenol	HMDB
2-Methyl-1-propyl salicylate	HMDB
2-Methylpropyl 2-hydroxybenzoate	HMDB
2-Methylpropyl O-hydroxybenzoate	HMDB
2-Methylpropyl salicylate	HMDB
Benzoic acid, 2-hydroxy-, 2-methylpropyl ester	HMDB
FEMA 2213	HMDB
Isobutyl O-hydroxybenzoate	HMDB
Orchindone	HMDB
Salicylic acid, isobutyl ester	HMDB
2-Methylpropyl 2-hydroxybenzoic acid	Generator
Isobutyl salicylate	MeSH

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

2-methylpropyl 2-hydroxybenzoate

Traditional Name

2-methylpropyl 2-hydroxybenzoate

CAS Registry Number

87-19-4

SMILES

CC(C)COC(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3

InChI Key

PTXDBYSCVQQBNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Bitter

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036432)
Cell membrane (HMDB: HMDB0036432)

Source

Exogenous

Exogenous (HMDB: HMDB0036432)

Food

Food (HMDB: HMDB0036432)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036432)

Biological role

Nutrient (HMDB: HMDB0036432)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-6 °C	Not Available
Boiling Point	261.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	67.83 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.000	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.57	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.81 m³·mol⁻¹	ChemAxon
Polarizability	21.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.735	31661259
DarkChem	[M-H]-	139.658	31661259
DeepCCS	[M+H]+	142.843	30932474
DeepCCS	[M-H]-	140.485	30932474
DeepCCS	[M-2H]-	175.915	30932474
DeepCCS	[M+Na]+	151.198	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.2	32859911
AllCCS	[M+NH4]+	146.0	32859911
AllCCS	[M+Na]+	147.1	32859911
AllCCS	[M-H]-	144.6	32859911
AllCCS	[M+Na-2H]-	145.4	32859911
AllCCS	[M+HCOO]-	146.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.08 minutes	32390414
Predicted by Siyang on May 30, 2022	15.7779 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2412.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	493.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	305.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	717.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	799.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1246.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1476.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	540.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	353.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	47.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl salicylate	CC(C)COC(=O)C1=CC=CC=C1O	2079.5	Standard polar	33892256
Isobutyl salicylate	CC(C)COC(=O)C1=CC=CC=C1O	1488.0	Standard non polar	33892256
Isobutyl salicylate	CC(C)COC(=O)C1=CC=CC=C1O	1493.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isobutyl salicylate,1TMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1O[Si](C)(C)C	1607.1	Semi standard non polar	33892256
Isobutyl salicylate,1TBDMS,isomer #1	CC(C)COC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	1829.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-858c13ec812ab5cbdca8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-3900000000-4795995c976db79c7332	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-196c123516f5814e3d7c	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-246d919341a3efd623a4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-858c13ec812ab5cbdca8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-3900000000-4795995c976db79c7332	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-196c123516f5814e3d7c	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobutyl salicylate EI-B (Non-derivatized)	splash10-00di-5900000000-246d919341a3efd623a4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-325ac608db7587679d3b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl salicylate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-5910000000-0595f4482599d0c0c206	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutyl salicylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 10V, Positive-QTOF	splash10-052b-7900000000-2e7a934c8280a3b97f34	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 20V, Positive-QTOF	splash10-0a4i-9400000000-693e19bed9c82006dc69	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 40V, Positive-QTOF	splash10-0a4i-9100000000-e16dd7ace1b140076a13	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 10V, Negative-QTOF	splash10-0006-2900000000-dd00f6f50ff444816809	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 20V, Negative-QTOF	splash10-0006-7900000000-1ba4eb2f2e42f199fcb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 40V, Negative-QTOF	splash10-0006-9100000000-6f9650376beaa285d676	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 10V, Negative-QTOF	splash10-0006-7900000000-c648ea7041744e3df6e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 20V, Negative-QTOF	splash10-0006-9400000000-98ebc89e229892a4901b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 40V, Negative-QTOF	splash10-0006-9100000000-6d0dff9de7169030684f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 10V, Positive-QTOF	splash10-00di-0900000000-4cbe4bde65eb037dea2f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 20V, Positive-QTOF	splash10-00di-9700000000-bc19970efe0955645715	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutyl salicylate 40V, Positive-QTOF	splash10-006x-9300000000-acfdc0bd683f6c2135cf	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015319

KNApSAcK ID

Not Available

Chemspider ID

6611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6873

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1006892

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isobutyl salicylate (HMDB0036432)

MOL for HMDB0036432 (Isobutyl salicylate)

3D MOL for HMDB0036432 (Isobutyl salicylate)

3D SDF for HMDB0036432 (Isobutyl salicylate)

3D-SDF for HMDB0036432 (Isobutyl salicylate)

PDB for HMDB0036432 (Isobutyl salicylate)

3D PDB for HMDB0036432 (Isobutyl salicylate)

SMILES for HMDB0036432 (Isobutyl salicylate)

INCHI for HMDB0036432 (Isobutyl salicylate)

Structure for HMDB0036432 (Isobutyl salicylate)

3D Structure for HMDB0036432 (Isobutyl salicylate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra