Results for:
PubChem ID: 7165

Ethyl Benzoate

Mass-Spectra

Compound Details

Synonymous names	ETHYL BENZOATE 93-89-0 Benzoic acid, ethyl ester Benzoic ether Ethyl benzenecarboxylate Benzoic Acid Ethyl Ester Benzoyl ethyl ether Ethylester kyseliny benzoove FEMA No. 2422 Ethyl benzoate (natural) NSC 8884 EINECS 202-284-3 UNII-J115BRJ15H J115BRJ15H DTXSID3038696 AI3-01352 Benzoic acid-ethyl ester NSC-8884 CHEMBL510714 BENZOIC ACID,ETHYL ESTER DTXCID1018696 CHEBI:156074 NSC 8884-d5 EC 202-284-3 MFCD00009109 Ethylester kyseliny benzoove [Czech] HYDROUS BENZOYL PEROXIDE IMPURITY C (EP IMPURITY) HYDROUS BENZOYL PEROXIDE IMPURITY C [EP IMPURITY] Ethyl benzoate, >=99% WLN: 2OVR ETHYL BENZOATE [MI] SCHEMBL55674 ETHYL BENZOATE [FCC] ETHYL BENZOATE [FHFI] ETHYL BENZOATE [INCI] Ethyl benzoate, puriss., 98% FEMA 2422 NSC8884 Ethyl benzoate, analytical standard Tox21_302021 BBL010500 BDBM50304448 STK025151 Ethyl benzoate, >=99%, FCC, FG AKOS003596787 CS-W018155 HY-W017439 MCULE-1461486723 CAS-93-89-0 NCGC00255586-01 70750-02-6 70750-03-7 70750-04-8 VS-02532 DB-002644 B0069 Ethyl benzoate, natural, >=99%, FCC, FG NS00008338 EN300-16131 Ethyl benzoate, Vetec(TM) reagent grade, 98% Q421100 J-502070 Z53835169 F8880-7461 InChI=1/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H
Microorganism:	Yes
IUPAC name	ethyl benzoate
SMILES	CCOC(=O)C1=CC=CC=C1
Inchi	InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
Formula	C9H10O2
PubChem ID	7165
Molweight	150.17
LogP	2.6
Atoms	11
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	aromatic compounds benzenoids esters
CHEBI-ID	156074
Supernatural-ID	SN0235311

mVOC Specific Details

Boiling Point	Degree Reference 75.5 median
MS-Links	MS-MS Spectrum 99598 MS-MS Spectrum 164752 MS-MS Spectrum 164753 MS-MS Spectrum 99599 MS-MS Spectrum 99597 MS-MS Spectrum 164751
1D-NMR-Links	1D NMR Spectrum 2707 - JEOL 90 MHz 1H NMR 1D NMR Spectrum 3399 - Varian 25.16 MHz 13C NMR
Massbank-Links	Massbank Spectrum MSBNK-Athens_Univ-AU500601 Massbank Spectrum MSBNK-Athens_Univ-AU500602 Massbank Spectrum MSBNK-Athens_Univ-AU500603 Massbank Spectrum MSBNK-Athens_Univ-AU500604 Massbank Spectrum MSBNK-Athens_Univ-AU500605 Massbank Spectrum MSBNK-Athens_Univ-AU500607 Massbank Spectrum MSBNK-Athens_Univ-AU500608 Massbank Spectrum MSBNK-Athens_Univ-AU500610 Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002173 Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002174 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000037 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000305 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003143 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003544 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005907 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005970 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008482 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009521 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009724

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Mycobacterium Tuberculosis NA NA Nawrath et al. 2012 Eukaryota Aspergillus Clavatus NA Dickschat et al. 2018 Eukaryota Phellinus Sp. n/a NA Stotzky and Schenck 1976 Prokaryota Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Eukaryota Metschnikowia Lopburiensis NA NA Ljunggren et al. 2019 Eukaryota Metschnikowia Pulcherrima NA NA Ljunggren et al. 2019

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Mycobacterium Tuberculosis 7H11 GC-MS no Eukaryota Aspergillus Clavatus medium 129 CLSA-GCMS no Eukaryota Phellinus Sp. n/a n/a no Prokaryota Lentilactobacillus Buchneri maize silage HS-SPME coupled with GC-TOF MS no Prokaryota Lacticaseibacillus Paracasei maize silage HS-SPME coupled with GC-TOF MS no Eukaryota Metschnikowia Lopburiensis liquid YPD medium GC-MS no Eukaryota Metschnikowia Pulcherrima liquid YPD medium GC-MS no