4-(2-Butyl)phenol

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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

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...


More Articles


Related Compounds

  • 4-(2-butyl)phenol
  • 4-(2-butyl)phenol
  • 4-[2-butyl-1-(4-hydroxyphenyl)octyl]phenol
  • 4-[2-[butyl(propyl)amino]ethyl]-2-methoxyphenol,hydrochloride
  • 4-(2-Dimethylamino-butyl)-phenol
  • 4-(2-Amino-butyl)-phenol
  • Tert-butyl 2-(1-amino-3-hydroxy-2-methylpropan-2-yl)-5,5-dimethylpiperidine-1-carboxylate
  • tert-butyl N-{5-[(3R)-3-aminobutyl]-2-hydroxy-3-methoxyphenyl}carbamate
  • tert-butyl N-[3-(1-amino-3-hydroxycyclobutyl)-4-chlorophenyl]carbamate
  • tert-butyl N-[4-(1-amino-2-hydroxyethyl)-2-hydroxyphenyl]carbamate
  • 3-(2-Amino-3,3,3-trifluoropropyl)-4-bromophenol
  • 2-(3-Amino-2,2-difluoropropyl)-6-fluorophenol
  • 4-(2-Chloro-6-methylpyridin-3-yl)-2-methylbutanoic acid
  • 1,1,1-Trifluoro-3-(5-methoxypyridin-2-yl)propan-2-ol
  • Methyl 4-chloro-2-isopropoxybenzoate
  • 1-(3,5-Dimethoxypyridin-4-yl)-2,2,2-trifluoroethan-1-ol
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