1,2-dibutyl benzene-1,2-dicarboxylate

• ChemBase ID: 103183
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: CCCCOC(=O)c1c(cccc1)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
• InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibutyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: dibutyl-phthalate
• Synonyms: 1,2-Benzenedicarboxylic Acid 1,2-Dibutyl Ester; Bis-n-butyl Phthalate; Butyl Phthalate; Di(n-butyl) 1,2-Benzenedicarboxylate; Dibutyl o-Phthalate; Elaol; Ergoplast Genoplast B; Hatco DBP; Hexaplas M/B; Kodaflex DBP; Monocizer DBP; NSC 6370; Palatinol C; Plasthall DBP; Polycizer DBP; Staflex DBP; Unimoll DB; Vestinol C; Dibutyl Phthalate-14C; Dibutyl phthalate; o-Benzenedicarboxylic acid dibutyl ester; Benzene-o-dicarboxylic acid di-n-butyl ester; n-Butyl phthalate; Celluflex DPB; DBP; Dibutyl-1,2-benzenedicarboxylate; Di-n-butyl phthalate; Phthalic acid dibutyl ester; DIBUTYL PHTHALATE; Dibutyl phthalate; Di-n-butyl phthalate; Benzene-1,2-dicarboxylic acid di-n-butylester; Phthalic acid di-n-butyl ester; 正丁基邻苯二甲酸酯; 邻苯二甲酸二丁基酯; 邻苯二甲酸二丁酯; 邻苯二甲酸二丁酯; 二-n-邻苯二甲酸二丁酯; 邻苯二甲酸二正丁酯

Database IDs

• CAS Number: 84-74-2
• EC Number: 201-557-4
• MDL Number: MFCD00009441
• Beilstein Number: 1914064
• Merck Index: 143035
• PubChem SID: 24872099; 24874456; 162090547; 24887522; 24862745; 24893673; 24849229
• PubChem CID: 3026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.627998
• LogD (pH = 7.4): 4.627998
• Log P: 4.627998
• Molar Refractivity: 77.8558 cm^3
• Polarizability: 30.220995 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Very soluble in alcohol, ether, acetone, benzene
• Apperance: APHA: ≤10; APHA: ≤20; Clear Colorless Oil; Liquid
• Melting Point: -35 °C(lit.); -35°C; -69 °C (pour point); -69°C
• Boiling Point: 339-340°C; 340 °C at 1013 hPa; 340 °C(lit.); 340°C
• Flash Point: 171 °C; 171°C(340°F); 188 °C (DIN ISO 2592); 339.8 °F
• Auto Ignition Point: 390 °C (DIN 51794); 756 °F
• Density: 1.043 g/mL at 25 °C(lit.); 1.045; 1.045 g/cm^3 at 20 °C; 1.045 g/ml
• Refractive Index: 1.4920; n20/D 1.492(lit.); n20/D 1.493
• Vapor Pressure: 1 mmHg ( 147 °C); 6.4E-5 - 13.0E-5 hPa at 25 °C
• Vapor Density: 9.58 (air = 1); 9.6 (vs air)

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: TI0875000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 61-50-62; 61-62-50; R:36/37/38-58
• Safety Statements: 53-45-61; S:20-25-26-29-37/39-61; S:20-25-26-37/39-61
• EU Classification: M6
• EU Hazard Identification Number: 13
• Emergency Response Guidebook(ERG) Number: 171
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• Explode Limits: 0.47 %, 236 °F
• GHS Hazard statements: H360Df-H400; H360-H400
• GHS Precautionary statements: P201-P273-P308 + P313; P281-P273-P308+P313-P391-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Purity: ~99%; ≥98.0%; ≥98.0% (GC); ≥99%; 99%; 99+%
• Grade: analytical standard; PESTANAL®, analytical standard; ReagentPlus®; SAJ special grade; Selectophore™
• Packaging: ampule of 1000 mg; ampule of 5000 mg
• Impurities: ≤0.005% Acidity (as Phthalic acid); ≤0.15% water
• Linear Formula: C6H4-1,2-[CO2(CH2)3CH3]2

DETAILS

MP Biomedicals - 05223053

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150860

Purity: ~99%
1 ml = 1.04 g

Sigma Aldrich - 80102

Application
Plasticizer
Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 524980

Application
Plasticizer
Packaging
1, 4 L in poly bottle
20 L in steel drum
25, 100, 500 mL in poly bottle

Sigma Aldrich - 152439

Application
Plasticizer
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 80100

Application
Plasticizer
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 36736

Application
Plasticizer
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - D2270

Application
增塑剂

Sigma Aldrich - 07-1650

Application
Plasticizer

Sigma Aldrich - PS900

Application
Plasticizer

Sigma Aldrich - 48559

Application
Plasticizer

Toronto Research Chemicals - D429495

A phthalate metabolite with genotoxic effect.

REFERENCES

• Reyes, F., et al.: J. Clin. Endocrinol. Metab., 37, 74 (1973)
• Engel, S., et al.: Neurotoxicology, 30, 522 (1973)