4-(2-Butyl)phenol

Names

[ CAS No. ]:
99-71-8

[ Name ]:
4-(2-Butyl)phenol

[Synonym ]:
4-butan-2-ylphenol
EINECS 202-781-5
MFCD00002375
4-(2-Butyl)phenol

Chemical & Physical Properties

[ Density]:
0.972g/cm3

[ Boiling Point ]:
135-136 °C25 mm Hg(lit.)

[ Melting Point ]:
46-59 °C(lit.)

[ Molecular Formula ]:
C₁₀H₁₄O

[ Molecular Weight ]:
150.21800

[ Flash Point ]:
240 °F

[ Exact Mass ]:
150.10400

[ PSA ]:
20.23000

[ LogP ]:
2.90570

[ Index of Refraction ]:
1.5195 (20ºC)

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: SJ8924000

CHEMICAL NAME :: Phenol, p-(sec-butyl)-

CAS REGISTRY NUMBER :: 99-71-8

BEILSTEIN REFERENCE NO. :: 1364714

LAST UPDATED :: 199710

DATA ITEMS CITED :: 6

MOLECULAR FORMULA :: C10-H14-O

MOLECULAR WEIGHT :: 150.24

WISWESSER LINE NOTATION :: QR DY2&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2450 mg/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Lungs, Thorax, or Respiration - chronic pulmonary edema Gastrointestinal - other changes

REFERENCE :: SRTCAC Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. (Tohoku University, Research Institute for Tuberculosis and Cancer, 4-1 Seiryo-machi, Sendai, Japan) V.1- 1949- Volume(issue)/page/year: 36(1-4),10,1989

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 66 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 18,868,1975

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 40 mg/kg

TOXIC EFFECTS :: Behavioral - sleep

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 23,1350,1980 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1841 No. of Facilities: 688 (estimated) No. of Industries: 11 No. of Occupations: 11 No. of Employees: 19683 (estimated) No. of Female Employees: 4224 (estimated)

Safety Information

[ Symbol ]:

GHS05, GHS09

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H314-H400

[ Precautionary Statements ]:
P273-P280-P305 + P351 + P338-P310

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges

[ Hazard Codes ]:
C:Corrosive;

[ Risk Phrases ]:
R34

[ Safety Phrases ]:
S26-S27-S28-S36/37/39-S45

[ RIDADR ]:
UN 2430 8/PG 2

[ WGK Germany ]:
2

[ RTECS ]:
SJ8924000

[ Packaging Group ]:
III

[ Hazard Class ]:
8

[ HS Code ]:
2907199090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

(4-butan-2-ylphenyl)boronic acid
2-Iodobutane
4-Iodophenol
(±)-2-Butanol
Phenol
butan-2-yloxybenzene
Butoxybenzene
Butanol
p,p'-sec-Butylidenediphenol
1,4-Di-sec-butylbenzene

DownStream

Phenol,2,4-bis(1-methylpropyl)-
Phenol
4-tert-Butyl-5-chloro-2-hydroxybenzaldehyde
2-sec-Butylphenol
N,N-Dibutylformamide
2-Amino-4-sec-butylphenol
4-(1-methylpropyl)-2-nitrophenol
Propanoic acid,2-[4-(1-methylpropyl)phenoxy]-
1-ethyl-1,3,3-trimethylindan-5-ol

Customs

[ HS Code ]: 2907199090

[ Summary ]:
2907199090 other monophenols VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

Articles

Convenient QSAR model for predicting the complexation of structurally diverse compounds with β-cyclodextrins

Bioorg. Med. Chem. 17 , 896-904, (2009)

This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoret...

Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals.

J. Med. Chem. 48 , 5666-74, (2005)

We investigated the influence of induced fit of the androgen receptor binding pocket on free energies of ligand binding. On the basis of a novel alignment procedure using flexible docking, molecular d...

Biotransformation of 4-sec-butylphenol by Gram-positive bacteria of the genera Mycobacterium and Nocardia including modifications on the alkyl chain and the hydroxyl group.

Appl. Microbiol. Biotechnol. 97(18) , 8329-39, (2013)

The environmental pollutant 4-sec-butylphenol (4-sec-BP) which possesses estrogenic properties was transformed by the aerobic Gram-positive bacteria Mycobacterium neoaurum and Nocardia cyriacigeorgica...

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