ContaminantDB: benzylbutyl-phthalate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-11-21 20:30:23 UTC

Update Date

2016-11-21 20:30:23 UTC

Accession Number

CHEM055753

Identification

Common Name

benzylbutyl-phthalate

Class

Small Molecule

Description

Benzyl butyl phthalate (BBzP) is a phthalate ester mostly used as a plasticizer for PVC. Phthalate esters can cause reproductive and developmental toxicity. (A2883, L1902)

Contaminant Sources

Sludge Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Butyl phenylmethyl 1,2-benzenedicarboxylate	Kegg
Butyl phenylmethyl 1,2-benzenedicarboxylic acid	Generator
Benzyl butyl phthalic acid	Generator
BBPHT	MeSH
Butyl benzyl phthalate	MeSH
Butylbenzyl phthalate	MeSH

Chemical Formula

C₁₉H₂₀O₄

Average Molecular Mass

312.360 g/mol

Monoisotopic Mass

312.136 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-benzyl 2-butyl benzene-1,2-dicarboxylate

Traditional Name

benzyl butyl phthalate

SMILES

CCCCOC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3

InChI Key

IRIAEXORFWYRCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzyloxycarbonyl
Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-hydroxyisophthalic acid (CHEBI:34595 )
Phthalates (C14211 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.003 g/L	ALOGPS
logP	4.54	ALOGPS
logP	5.03	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	88.59 m³·mol⁻¹	ChemAxon
Polarizability	33.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-8390000000-aa4727c57e10663a4b3a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-118a44a15a45c85315af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9100000000-06965ce9581dbb0ead5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0006-9300000000-04b3c2624b53f2a01001	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0007-9510000000-dcfe4e676c39aa6c94f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9300000000-d8c7f431df56e9b0f8d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0007-9400000000-4096911cb358cc57a13b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0006-9100000000-f62cc2b7697b97bb72a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0006-9400000000-0221b7bb04dce23a9ec2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9300000000-a231dc7cc1e0cc20d520	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9200000000-df921d0a00f1843d0f34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0006-9100000000-8acac246dec487361d6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0006-9200000000-54a83a20c3e447ff2465	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0006-9000000000-e583137f45442acd6940	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fu-9176000000-e96c555d789817c1a632	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9120000000-44a71e138cb0b77ebad7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9300000000-2c48ef87b78b4cf4ee86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2169000000-b389e1574d0de8e3227f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08or-3691000000-08c6d2e3bd96a2577cb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-9810000000-9f945ec40e0a9005a7c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0089000000-bb81493ce380f75effe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9772000000-035f45577116b8796df9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02or-3910000000-eab5b85fc9ca6a9d0de5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01pa-2493000000-85c12def21316716872c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001c-4940000000-027392ed75a9a04113de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-e8eb019caa781805f824	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0005-8910000000-884c4ddf9382f9e696b4	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0249068

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00040340

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Benzyl butyl phthalate

Chemspider ID

2257

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C14211

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

benzylbutyl-phthalate (CHEM055753)

Structure for CHEM055753: benzylbutyl-phthalate