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Basic Information
CAS No.: 3772-23-4
Name: 2,2'-butylidenebis[4,6-xylenol]
Article Data: 3
Molecular Structure:
Molecular Structure of 3772-23-4 (2,2'-butylidenebis[4,6-xylenol])
Formula: C20H26 O2
Molecular Weight: 298.425
Synonyms: 2,4-Xylenol,6,6'-butylidenedi- (6CI,7CI,8CI); 1,1-Bis[3,5-dimethyl-2-hydroxyphenyl]butane
Density: 1.073g/cm3
Boiling Point: 447.9°Cat760mmHg
Flash Point: 201.9°C
Safety: Mildly toxic by ingestion. An eye irritant. When heated to decomposition it emits smoke and acrid, irritating fumes.
PSA: 40.46000
LogP: 4.89680
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Chemistry

IUPAC Name: 2-[4-(2-Hydroxy-3,5-dimethylphenyl)butyl]-4,6-dimethylphenol 
Molecular Formula: C20H26O2
Molecular Weight: 298.419240 g/mol
Canonical SMILES: c1(c(cc(cc1CCCCc1c(c(C)cc(c1)C)O)C)C)O
InChI: InChI=1/C20H26O2/c1-13-9-15(3)19(21)17(11-13)7-5-6-8-18-12-14(2)10-16(4)20(18)22/h9-12,21-22H,5-8H2,1-4H3
EINECS: 223-214-8
Mol File: 3772-23-4.mol
XLogP3-AA: 6
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Tautomer Count: 5
Exact Mass: 298.19328
MonoIsotopic Mass: 298.19328
Topological Polar Surface Area: 40.5
Heavy Atom Count:22
Complexity: 298
Classification Code: Skin / Eye Irritant
Index of Refraction: 1.58
Molar Refractivity: 92.61 cm3
Molar Volume: 277.9 cm3
Polarizability: 36.71×10-24cm3
Surface Tension: 44 dyne/cm
Density: 1.073 g/cm3
Flash Point: 201.9 °C
Enthalpy of Vaporization: 73.35 kJ/mol
Boiling Point: 447.9 °C at 760 mmHg
Vapour Pressure of 2,4-Xylenol, 6,6'-butylidenebis- (CAS NO.3772-23-4): 1.22E-08 mmHg at 25 °C

Toxicity Data With Reference

1.    

eye-rbt 100 mg

     IHFCAY    Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. 6 (1967),1.
2.    

orl-rat LD50:5500 mg/kg

     IHFCAY    Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. 6 (1967),1.

Safety Profile

Mildly toxic by ingestion. An eye irritant. When heated to decomposition 2,4-Xylenol, 6,6'-butylidenebis- (CAS NO.3772-23-4) emits smoke and acrid, irritating fumes.

Specification

 2,4-Xylenol, 6,6'-butylidenebis- (CAS NO.3772-23-4),its Synonyms are 2,2'-Butylidenebis(4,6-xylenol) ; 6,6'-Butylidenebis(2,4-xylenol) .