4-tert-Amylphenol
Names
[ CAS No. ]:
80-46-6
[ Name ]:
4-tert-Amylphenol
[Synonym ]:
Phenol, 4-(1,1-dimethylpropyl)-
4-(2-Methyl-2-butanyl)phenol
4-tert-Amylphenol
EINECS 201-280-9
4-(1,1-Dimethylpropyl)phenol
4-tert-Pentylphenol
QR DX2&1&1
p-(1,1-Dimethylpropyl)phenol
MFCD00002369
p-(tert-Amyl)phenol
p-(α,α-Dimethylpropyl)phenol
4-(2-Methylbutan-2-yl)phenol
Chemical & Physical Properties
[ Density]:
1.0±0.1 g/cm3
[ Boiling Point ]:
262.5±0.0 °C at 760 mmHg
[ Melting Point ]:
88-89 °C(lit.)
[ Molecular Formula ]:
C11H16O
[ Molecular Weight ]:
164.244
[ Flash Point ]:
122.4±8.2 °C
[ Exact Mass ]:
164.120117
[ PSA ]:
20.23000
[ LogP ]:
3.70
[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C
[ Index of Refraction ]:
1.510
[ Stability ]:
Stable. Incompatible with acid chlorides, acid anhydrides, strong oxidizing agents.
[ Water Solubility ]:
37 mg/L (20 ºC)
MSDS
Toxicological Information
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- SM6825000
- CHEMICAL NAME :
- Phenol, p-(tert-pentyl)-
- CAS REGISTRY NUMBER :
- 80-46-6
- BEILSTEIN REFERENCE NO. :
- 1908224
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 11
- MOLECULAR FORMULA :
- C11-H16-O
- MOLECULAR WEIGHT :
- 164.27
- WISWESSER LINE NOTATION :
- QR D1X1&1&1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- Open irritation test
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- AIHAAP American Industrial Hygiene Association Journal. (AIHA, 475 Wolf Ledges Pkwy., Akron, OH 44311) V.19- 1958- Volume(issue)/page/year: 23,95,1962
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 8/13/1964
- TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- IHFCAY Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. (Pittsburgh, PA) 1947-69. Volume(issue)/page/year: 6,1,1967 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 1830 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- IHFCAY Industrial Hygiene Foundation of America, Chemical and Toxicological Series, Bulletin. (Pittsburgh, PA) 1947-69. Volume(issue)/page/year: 6,1,1967
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Administration onto the skin
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 2 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 8/13/1964 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81455 No. of Facilities: 4030 (estimated) No. of Industries: 23 No. of Occupations: 28 No. of Employees: 142646 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 81455 No. of Facilities: 3030 (estimated) No. of Industries: 11 No. of Occupations: 47 No. of Employees: 233571 (estimated) No. of Female Employees: 182550 (estimated)
Safety Information
[ Symbol ]:
GHS05, GHS07, GHS09
[ Signal Word ]:
Danger
[ Hazard Statements ]:
H302 + H312-H314-H317-H410
[ Precautionary Statements ]:
P273-P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338-P501
[ 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;N:Dangerousfortheenvironment;
[ Risk Phrases ]:
R21/22;R34;R51/53
[ Safety Phrases ]:
S26-S27-S36/37/39-S45-S61
[ RIDADR ]:
UN 2430 8/PG 2
[ WGK Germany ]:
2
[ RTECS ]:
SM6825000
[ Packaging Group ]:
III
[ Hazard Class ]:
8
[ HS Code ]:
2907199090
Synthetic Route
Precursor & DownStream
Precursor
DownStream
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
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...
Screening estrogenic activities of chemicals or mixtures in vivo using transgenic (cyp19a1b-GFP) zebrafish embryos.PLoS ONE 7 , e36069, (2012)
The tg(cyp19a1b-GFP) transgenic zebrafish expresses GFP (green fluorescent protein) under the control of the cyp19a1b gene, encoding brain aromatase. This gene has two major characteristics: (i) it is...
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...