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BUTYL BENZOATE

Synonyms: 136-60-7; n-Butyl benzoate;Benzoic acid, butyl ester ;Benzoic Acid Butyl Ester; BUTYL BENZOATE;1-butylbenzoate;4-(4-NITROBENZOYLOXY)-2,2,6,6-TETRAMETHYL-1-PIPERIDINYLOXY; Dodecyl gallate

Butyl benzoate is a member of the class of compounds known as benzoic acid esters. It is a mild, amber, and balsamic tasting compound found in papaya, which makes butyl benzoate a potential biomarker for the consumption of this food product.

CAS No: 136-60-7

Synonyms:
BUTYL BENZOATE; bütil benzoat; bütilbenzoat; Bütilbenzoat; Bütil benzoat;n-bütil benzoat; n bütil benzoat; benzoik asit; benzoik asid; benzoikasit; benzoikasid; benzoik asit bütil ester; 136-60-7;n-Butyl benzoate;Benzoic acid, butyl ester ;Benzoic Acid Butyl Ester;Benzoic acid n-butyl ester; Butylbenzoate;benzoic acid butyl;Butylester kyseliny benzoove; n-Butyl benzoate;Benzoate de butyle;Benzoic acid butyl ester;Benzoic acid, butyl ester;Butyl benzoate ;Butyl-benzoat;Butylester kyseliny benzoove;Anthrapole AZ;Benzoic acid n-butyl ester;Butyl ester of benzoic acid;Butylbenzoate;Butylester kyseliny benzoove ;Dai Cari XBN;EINECS 205-252-7;Hipochem B-3-M;Marvanol Carrier BB;MFCD00009439;n-Butylbenzoate;NCGC00163973-01;n-Butyl;FEMA 8752;daicarixbn;DAI CARI XBN;Butylbenzoat;anthrapoleaz;Anthrapole az;Hipochem B-3-M;BUTYL BENZOATE;1-butylbenzoate;2-Methyl-2-propanyl benzoate;2-Methyl-2-propanyl-benzoat ;Benzoate de 2-méthyl-2-propanyle;Benzoic acid, 1,1-dimethylethyl ester;Benzoic acid, tert-butyl ester;tert.-Butyl benzoate;tert-Butyl Benzoate;1,1-dimethylethyl benzoate;Benzoic acid 1,1-dimethylethyl ester;benzoic acid t-butyl ester;BENZOIC ACID TERTBUTYL ESTER;BENZOIC ACID TERT-BUTYL ESTER;MFCD00048244;TERTBUTYL BENZOATE,tert-ButylBenzoate;trimethylcarbinol benzoate;BUTYL BENZOATE;136-60-7;n-Butyl benzoate;Benzoic acid, butyl ester;Anthrapole AZ;Benzoic Acid Butyl Ester;Dai Cari XBN;Benzoic acid n-butyl ester;Butylester kyseliny benzoove;NSC 8474;HSDB 2089;Butylester kyseliny benzoove [Czech];EINECS 205-252-7;Butyl ester of benzoic acid;BRN 1867073;AI3-00521;XSIFPSYPOVKYCO-UHFFFAOYSA-N;SBB060566;UNII-1TGZ0D0O8I; anthrapoleaz; butylbenzoat Butylbenzoate; 1-butylbenzoate; benzoic acid butyl;benzoicacidbutylestet;Hipochem B-3-M;Marvanol Carrier BB;Butyl benzoate, 99%;butylesterkyselinybenzoov,AC1Q2XAF;ACMC-1C7KL;Butyl benzoate,>=98%; WLN:4OVR; AC1L1RJ4; 1TGZ0D0O8I; DSSTox_CID_20694; DSSTox_RID_79547 ;DSSTox_GSID_40694; SCHEMBL97514; 4-09-00-00290 (Beilstein Handbook Reference);KSC178O8D;CHEMBL1868953;DTXSID8040694;CTK0H8781;NSC8474;MolPort-001-783-864;Butyl benzoate, analytical standard;ACN-S002076;NSC-8474;ZINC1586768;Tox21_300510;ANW-20162;MFCD00009439;STL453779;AKOS009028883;MCULE-4166908075;NE10655;RTR-004900;NCGC00163973-01;NCGC00163973-02;NCGC00254500-01;AJ-27588;AK114221;AN-43781;CAS-136-60-7;CJ-05549;CJ-25308;I989;KB-75825;LS-36348;OR033953;TR-004900;B0066;FT-0623301;ST24046263;ST50405186;EN300-19222;A807102;I01-6448;J-006874;F8880-4634;Z291836066;n-Butyl benzoate;Benzoate de butyle [French] [ACD/IUPAC Name];Benzoic acid butyl ester;Benzoic acid, butyl ester [ACD/Index Name];Butyl benzoate [ACD/IUPAC Name];Butyl-benzoat [German] [ACD/IUPAC Name];Butylester kyseliny benzoove [Czech];[136-60-7];136-60-7 [RN];205-252-7 [EINECS];4-09-00-00290 [Beilstein];4-09-00-00290 (Beilstein Handbook Reference) [Beilstein];Anthrapole AZ;Benzoic acid n-butyl ester;Butyl ester of benzoic acid; Butylbenzoate; Butylester kyseliny benzoove [Czech];Dai Cari XBN;EINECS 205-252-7;Hipochem B-3-M;Marvanol Carrier BB;MFCD00009439 [MDL number],n Butylbenzoate; NCGC00163973-01 ;ST5405186; UNII:1TGZ0D0O8I; UNII-1TGZ0D0O8I; WLN: 4OVR; Benzoic acid, butyl ester; n-Butyl benzoate; Benzoic acid n-butyl ester; Anthrapole AZ; Butylester kyseliny benzoove; DAI CARI XBN; Butyl ester of benzoic acid; Hipochem B-3-M; Marvanol Carrier BB; NSC 8474;anthrapole AZ;benzoic acid butyl ester;benzoic acid N-butyl ester;benzoic acid, butyl ester;N-butyl benzoate;N-butylbenzoate;dai cari XBN;Benzoic Acid Butyl Ester;BUTYL BENZOATE;BENZOIC ACID, BUTYL ESTER;1,1-Dimethylethyl benzoate;benzoic acid 1,1-dimethylethyl ester;benzoic acid tert-butyl ester;tert-Butyl benzoate;trimethylcarbinol benzoate;n-Butyl benzoate;Butyl benzoate;Benzoic acid n-butyl ester;Anthrapole az;Butylester kyseliny benzoove;DAI CARI XBN;Butyl ester of benzoic acid;Hipochem B-3-M;Marvanol Carrier BB Butyl Benzoate;2-butylbenzoate;Benzoic acid n-butyl ester;BB;n-Butyl;FEMA 8752;daicarixbn;DAI CARI XBN;Butylbenzoat;anthrapoleaz;Anthrapole az;Hipochem B-3-M;BUTYL BENZOATE;1-butylbenzoate;4-(4-NITROBENZOYLOXY)-2,2,6,6-TETRAMETHYL-1-PIPERIDINYLOXY; Dodecyl gallate; N-BUTYL; 4-NITROBENZOATE ;ALPHA-D-GLUCOPYRANOSE ;PENTABENZOATE (-)-TETRA-O-BENZOYL-2-HYDROXY-D-GLUCAL ;Dicyclohexyl phthalate; Dibutyl phthalate Bis(2-ethylhexyl) phthalate; Butyl benzoate 2,3,4,6-TETRA-O-BENZOYL-ALPHA-D-GLUCOPYRANOSYL; BROMIDE OXALIC ACID BIS[2,4,5-TRICHLORO-6-(PENTYLOXYCARBONYL)PHENYL] ESTER beta-D-Ribofuranose 1-acetate 2,3,5-tribenzoate Octyl gallate Butyl benzyl phthalate Fluorescamine 8-(DIETHYLAMINO)OCTYL 3,4,5-TRIMETHOXYBENZOATE HYDROCHLORIDE Cholesteryl benzoate Androstanolone 17-benzoate; 1-butylbenzoate Anthrapole az anthrapoleaz ;Benzoicacidbutylestet Butyl ester of benzoic acid; Butylbenzoat Butylester kyseliny benzoove butylesterkyselinybenzoove DAI CARI XBN daicarixbn Hipochem B-3-M Marvanol Carrier BB n-Butyl 136-60-7 Carbonyl Compounds C10 to C11 Building Blocks; BENZOIC ACID; BUTYL ESTER BENZOIC ACID N-BUTYL ESTER BUTYL BENZOATE FEMA 8752 N-BUTYL BENZOATE Esters Organic Building Blocks N-BUTYL BENZOATE, 1000MG, NEAT BUTYL BENZOATE 98+% C6H5COOCH2CH2CH2CH3 C6H5COOC4H9 Organics C10 to C11 Carbonyl Compounds Esters A-B Alphabetical Listings Flavors and Fragrances A-BAlphabetic Alpha Sort B BI - BZ Volatiles/ Semivolatiles Benzoic acid butyl Chemcryl C 101N Chemcryl C-101N IP carrier N 20 IP Carrier N-20 Butyl benzoate, 98+% 1KG Butyl benzoate, 98+% 5GR BUTYL BENZOATE FOR SYNTHESIS 500 ML BUTYL BENZOATE FOR SYNTHESIS 100 ML 1-butoxy-3-(tert-butyl)benzene;Anthrapole AZ;Benzoic Acid Butyl Ester;4-butyl benzoate;Benzoic acid n-butyl ester;1-butyl benzoate;n-Butyl benzoate, BUTYL BENZOATE, Anthrapole AZ, Dai Cari XBN, Benzoic acid, butyl ester, Benzoic acid n-butyl ester, WLN: 4OVR, HSDB 2089, W515000_ALDRICH, 293296_ALDRICH, 442667_SUPELCO, NSC 8474, EINECS 205-252-7, Butylester kyseliny benzoove [Czech], NSC8474, BRN 1867073, ZINC01586768, AI3-00521, NCGC00163973-01, LS-36348;BUTYL BENZOATE;BUTYLBENZOATE;butyl benzoate;butylbenzoate;Bütil BENZOAT;BütilBENZOAT;Bütil benzoat;Bütilbenzoat
 


BUTYL BENZOATE

Butyl benzoate
Description    Butyl benzoate, also known as butyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Butyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Butyl benzoate is a mild, amber, and balsamic tasting compound found in papaya, which makes butyl benzoate a potential biomarker for the consumption of this food product.


Properties of Butyl benzoate 
Melting point of Butyl benzoate :-22 °C
Boiling point of Butyl benzoate :250 °C
Density of Butyl benzoate  1.01 g/mL at 25 °C(lit.)
refractive index of Butyl benzoate  n20/D 1.498(lit.)
Flash point of Butyl benzoate :223 °F
storage temp.of Butyl benzoate  room temp
solubilityof Butyl benzoate  0.06g/l
form of Butyl benzoate  Oily Liquid
color of Butyl benzoate  Clear yellow
Merck 14,1552
BRN 1867073
CAS DataBase Reference136-60-7(CAS DataBase Reference)
FDA 21 CFR175.105
Indirect Additives used in Food Contact SubstancesBUTYL BENZOATE
EWG's Food Scores1
FDA UNII1TGZ0D0O8I
NIST Chemistry Reference: Benzoic acid, butyl ester(136-60-7)
EPA Substance Registry System: Butyl benzoate (136-60-7)


Molecular Weight of Butyl benzoate    178.23 g/mol    Computed by PubChem 2.1 (PubChem release 2019.06.18)
XLogP3    3.8    Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Hydrogen Bond Donor Count of Butyl benzoate    0    Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Hydrogen Bond Acceptor Count of Butyl benzoate    2    Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Rotatable Bond Count of Butyl benzoate    5    Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Exact Mass    178.09938 g/mol    Computed by PubChem 2.1 (PubChem release 2019.06.18)
Monoisotopic Mass of Butyl benzoate    178.09938 g/mol    Computed by PubChem 2.1 (PubChem release 2019.06.18)
Topological Polar Surface Area of Butyl benzoate    26.3 Ų    Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Heavy Atom Count of Butyl benzoate    13    Computed by PubChem
Formal Charge of Butyl benzoate    0    Computed by PubChem
Complexity of Butyl benzoate    148    Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Isotope Atom Count of Butyl benzoate    0    Computed by PubChem
Defined Atom Stereocenter Count of Butyl benzoate    0    Computed by PubChem
Undefined Atom Stereocenter Count of Butyl benzoate    0    Computed by PubChem
Defined Bond Stereocenter Count of Butyl benzoate    0    Computed by PubChem
Undefined Bond Stereocenter Count of Butyl benzoate    0    Computed by PubChem
Covalently-Bonded Unit Count of Butyl benzoate    1    Computed by PubChem
Compound  of Butyl benzoate Is Canonicalized    Yes

EC No: 205-252-7

Molecular Formula
C11H14O2

IUPAC Name
butyl benzoate

Odor
MILD ODOR

Boiling Point
250 DEG C


Melting Point
-22 DEG C

Flash Point
225 DEG F

Density
1.00 @ 20 DEG C


It is used as carrier in butyl benzoate, polyester, acetate, triacetate and mixtures. It is a very good solvent for emulsifiers. There is no known side effect on health, it is non-toxic and has high biological compatibility. In some cases benzyl benzoate can also be used equivalently.

Usage areas
»Paint and polymer industries
»Food and perfume additive

Butyl Benzoate is a clear liquid that is soluble in an organic solvent such as alcohol, and insoluble in water. With its honey-rose aroma, this product finds application in foods requiring a blend of flavors including cocoa, honey, tea, chocolate, fruit, nut, butter and rose.

Butyl benzoate is used in making perfume, plasticizer and solvents for cellulose ester, cellulose ethers, resins, rubber, etc.

Properties
Related Categories    Building Blocks, C10 to C11, Carbonyl Compounds, Chemical Synthesis, Esters,
Organic Building Blocks
Less...
Quality Level      100
assay      99%
refractive index      n20/D 1.498 (lit.)
bp      249 °C (lit.)
density      1.01 g/mL at 25 °C (lit.)
SMILES string      CCCCOC(=O)c1ccccc1
InChI      1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI key      XSIFPSYPOVKYCO-UHFFFAOYSA-N
Show Fewer Properties 
Description
Application
Butyl benzoate has been used as:
• preservative in commercial cosmetic lotions[2]
• as involatile solvent, for sampling of isocyanates with silica gel solid phase extraction[1]

Butyl benzoate
Formula: C11H14O2
Molecular weight: 178.2277
IUPAC Standard InChI:
InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Download the identifier in a file.
INChI Trust 2011 Certified Logo
IUPAC Standard InChIKey: XSIFPSYPOVKYCO-UHFFFAOYSA-N
CAS Registry Number: 136-60-7
Chemical structure: C11H14O2
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Benzoic acid, butyl ester; n-Butyl benzoate; Benzoic acid n-butyl ester; Anthrapole AZ; Butylester kyseliny benzoove; DAI CARI XBN; Butyl ester of benzoic acid; Hipochem B-3-M; Marvanol Carrier BB; NSC 8474

 

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