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93951-88-3 molecular structure
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1-benzyl 2-butyl (2H4)benzene-1,2-dicarboxylate

ChemBase ID: 134925
Molecular Formular: C19H20O4
Molecular Mass: 312.3597
Monoisotopic Mass: 312.13615912
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OCCCC)C(=O)OCc1ccccc1
Canonical SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChI:
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
InChIKey:
IRIAEXORFWYRCZ-UHFFFAOYSA-N

Cite this record

CBID:134925 http://www.chembase.cn/molecule-134925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 2-butyl (2H4)benzene-1,2-dicarboxylate
IUPAC Traditional name
1-benzyl 2-butyl (2H4)phthalate
Synonyms
1,2-Benzenedicarboxylic-d4 Acid 1-Butyl 2-(Phenylmethyl) Ester
Phthalic Acid-d4 Benzyl Butyl Ester
BBP-d4
Benzyl n-Butyl Phthalate-d4
Butyl Benzyl Phthalate-d4
Diacizer D 160-d4
Ketjenflex 160-d4
NSC 71001-d4
Palatinol BB-d4
S 160-d4
Sant 160-d4
Santicizer 160-d4
Santicizer C 160-d4
Santicizer S 106-d4
Santicizer S 160-d4 Sicol 160-d4
Spatozoate-d4
Unimoll BB-d4
n-Butyl Benzyl Phthalate-d4
n-Butyl Benzyl Phthalate-d4 Diester
Benzyl Butyl Phthalate-d4
Benzyl butyl phthalate-3,4,5,6-d4
邻苯二甲酸苄基丁基酯-3,4,5,6-d4
CAS Number
93951-88-3
MDL Number
MFCD00143880
PubChem SID
162229200
24874827
PubChem CID
16213880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.028572  LogD (pH = 7.4) 5.028572 
Log P 5.028572  Molar Refractivity 88.5948 cm3
Polarizability 34.305416 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.114 g/mL at 25 °C expand Show data source
Mass Shift
M+4 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
61-50/53-62 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360Df-H410 expand Show data source
GHS Precautionary statements
P201-P273-P308 + P313-P501 expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 316.32 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C19D4H16O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 617113 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Toronto Research Chemicals - B233557 external link
Labelled Benzyl Butyl Phthalate (B233555). A phthalate metabolite with genotoxic effect.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
  • • Engel, S., et al.: Neurotoxicology, 30, 522 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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