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85-68-7 molecular structure
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1-benzyl 2-butyl benzene-1,2-dicarboxylate

ChemBase ID: 126101
Molecular Formular: C19H20O4
Molecular Mass: 312.3597
Monoisotopic Mass: 312.13615912
SMILES and InChIs

SMILES:
CCCCOC(=O)c1ccccc1C(=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:126101 http://www.chembase.cn/molecule-126101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 2-butyl benzene-1,2-dicarboxylate
IUPAC Traditional name
benzyl butyl phthalate
Synonyms
Benzyl butyl phthalate
1,2-Benzenedicarboxylic Acid 1-Butyl 2-(Phenylmethyl) Ester
Phthalic Acid Benzyl Butyl Ester
BBP
Benzyl n-Butyl Phthalate
Butyl Benzyl Phthalate
Diacizer D 160
Ketjenflex 160
NSC 71001
Palatinol BB
S 160
Sant 160
Santicizer 160
Santicizer C 160
Santicizer S 106
Santicizer S 160
Sicol 160
Spatozoate
Unimoll BB
n-Butyl Benzyl Phthalate
n-Butyl Benzyl Phthalate Diester
Phthalic acid benzyl n-butyl ester
Benzyl n-butyl phthalate
Benzyl butyl phthalate
邻苯二甲酸苄基丁基酯
苄基 正丁基 邻苯二甲酸酯
CAS Number
85-68-7
EC Number
201-622-7
MDL Number
MFCD00009440
Beilstein Number
2062204
PubChem SID
24867877
24858674
24862813
162220442
PubChem CID
2347
Chemspider ID
2257
KEGG ID
C14211
Wikipedia Title
Benzyl_butyl_phthalate

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 34.281704 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Melting Point
-35°C expand Show data source
Boiling Point
370°C expand Show data source
370°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Auto Ignition Point
450 °F expand Show data source
Density
1.1 g cm-3 expand Show data source
1.1 g/mL at 25 °C(lit.) expand Show data source
1.100 expand Show data source
Refractive Index
1.5400 expand Show data source
n20/D 1.54(lit.) expand Show data source
Vapor Pressure
0.16 mmHg ( 150 °C) expand Show data source
Vapor Density
10.8 (vs air) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
TH9990000 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
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
III expand Show data source
Risk Statements
61-50/53-62 expand Show data source
61-62-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
TSCA Listed
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
H360-H400-H410 expand Show data source
GHS Precautionary statements
P201-P273-P308 + P313-P501 expand Show data source
P281-P273-P308+P313-P391-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Gene Information
mouse ... Esr1(13982) expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
2-[CH3(CH2)3O2C]C6H4CO2CH2C6H5 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 308501 external link
Packaging
1 L in poly bottle
5, 250 mL in poly bottle
Toronto Research Chemicals - B233555 external link
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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