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Showing metabocard for Benzyl acetate (HMDB0031310)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:42:15 UTC
Update Date2023-02-21 17:20:19 UTC
HMDB IDHMDB0031310
Secondary Accession Numbers
  • HMDB31310
Metabolite Identification
Common NameBenzyl acetate
DescriptionBenzyl acetate, also known as benzyl ethanoate or fema 2135, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl acetate is a sweet, apple, and apricot tasting compound. Benzyl acetate is found, on average, in the highest concentration within sweet basils. Benzyl acetate has also been detected, but not quantified, in several different foods, such as figs, fruits, pomes, tea, and alcoholic beverages. On high concnetrations benzyl acetate is a potentially toxic compound. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031310 (Benzyl acetate)

  Mrv1652309122023052D          

 11 11  0  0  0  0            999 V2000
10000.749710001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.464610000.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.892210000.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.036910000.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.322410001.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.607810000.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6078 9999.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3222 9999.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0369 9999.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031310 (Benzyl acetate)

HMDB0031310
     RDKit          3D
Benzyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.4362    0.8896   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.1836   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.5180    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.8665   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -1.5861   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.7368   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.3240    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.4673    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.8844    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.4727   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.3169   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    0.1546   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.5869   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    1.3533   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -2.1516    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -2.3364   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.6401    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.7941    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.5088    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.7759   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.6306   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0031310 (Benzyl acetate)

  Mrv1652309122023052D          

 11 11  0  0  0  0            999 V2000
10000.749710001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.464610000.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.892210000.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.177310001.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.036910000.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.322410001.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.607810000.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6078 9999.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3222 9999.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0369 9999.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031310

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

> <INCHI_KEY>
QUKGYYKBILRGFE-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.032454846971223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl acetate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.6470214589999999

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005728626239905

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.025400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031310 (Benzyl acetate)

HMDB0031310
     RDKit          3D
Benzyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.4362    0.8896   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    0.1836   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    0.5180    0.8276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.8665   -0.9479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -1.5861   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.7368   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.3240    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.4673    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    0.8844    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    0.4727   -1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -0.3169   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0933    0.1546   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    1.5869   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673    1.3533   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -2.1516    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689   -2.3364   -1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411   -0.6401    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.7941    2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    1.5088    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    0.7759   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -0.6306   -2.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0031310 (Benzyl acetate)

HEADER    PROTEIN                                 12-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.0668668.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8669.4018668.021   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8670.7318668.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8672.0658668.021   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8670.7318670.328   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8666.7358668.022   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8665.4028668.792   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.0688668.021   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.0688666.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.4018665.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8666.7358666.481   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031310 (Benzyl acetate)

COMPND    HMDB0031310
HETATM    1  C1  UNL     1      -3.436   0.890  -0.890  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.256   0.184  -0.287  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.792   0.518   0.828  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.641  -0.866  -0.948  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.532  -1.586  -0.461  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.668  -0.737  -0.229  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.046  -0.324   1.032  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.161   0.467   1.230  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.951   0.884   0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.574   0.473  -1.083  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.463  -0.317  -1.286  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.093   0.155  -1.427  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.070   1.587  -1.647  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.067   1.353  -0.106  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.789  -2.152   0.456  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.269  -2.336  -1.229  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.441  -0.640   1.896  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.461   0.794   2.225  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.832   1.509   0.328  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.166   0.776  -1.947  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.183  -0.631  -2.286  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0031310 (Benzyl acetate)

CC(=O)OCC1=CC=CC=C1
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INCHI for HMDB0031310 (Benzyl acetate)

InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Namebenzyl acetate
Traditional Namebenzyl acetate
CAS Registry Number140-11-4
SMILES
CC(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI KeyQUKGYYKBILRGFE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-51.3 °CNot Available
Boiling Point212.00 to 215.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.1 mg/mL at 25 °CNot Available
LogP1.96Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003367
KNApSAcK IDC00035535
Chemspider ID13850405
KEGG Compound IDC15513
BioCyc IDCPD-6501
BiGG IDNot Available
Wikipedia LinkBenzyl acetate
METLIN IDNot Available
PubChem Compound8785
PDB IDJ0Z
ChEBI ID52051
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001612
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .