n-Butyl benzoate

Modify Date: 2024-01-03 18:01:38

n-Butyl benzoate Structure
n-Butyl benzoate structure
 Common Name n-Butyl benzoate
CAS Number 136-60-7 Molecular Weight 178.228
Density 1.0±0.1 g/cm3 Boiling Point 250.4±8.0 °C at 760 mmHg
Molecular Formula C11H14O2 Melting Point -22 °C
MSDS Chinese USA Flash Point 106.1±0.0 °C
Symbol GHS07
GHS07		 Signal Word Warning

 Use of n-Butyl benzoate


Butyl benzoate as involatile solvent, for sampling of isocyanates with silica gel solid phase extraction. Butyl benzoate has been used as preservative in commercial cosmetic lotions. 3-(tert-Butyl)-4-hydroxyphenyl 2,4-dichlorobenzoate (1) was discovered as a moderate FXR antagonist. To improve the potency and the stability of the hit 1, forty derivatives were synthesized and SAR was systematically explored. The results turn out that replacing the 2,4-dichlorophenyl with 2,6-dichloro-4-amidophenyl shows great improvement in potency, replacing the benzoate with benzamide shows improvement in stability and slight declining of potency and 3-(tert-butyl)-4-hydroxyphenyl unit is essential in obtaining the FXR antagonistic activity.

 Names

Name Butyl benzoate
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.0±0.1 g/cm3
Boiling Point 250.4±8.0 °C at 760 mmHg
Melting Point -22 °C
Molecular Formula C11H14O2
Molecular Weight 178.228
Flash Point 106.1±0.0 °C
Exact Mass 178.099380
PSA 26.30000
LogP 3.79
Vapour Pressure 0.0±0.5 mmHg at 25°C
Index of Refraction 1.499

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DG4925000
CHEMICAL NAME :
Benzoic acid, butyl ester
CAS REGISTRY NUMBER :
136-60-7
BEILSTEIN REFERENCE NO. :
1867073
LAST UPDATED :
199806
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C11-H14-O2
MOLECULAR WEIGHT :
178.25
WISWESSER LINE NOTATION :
4OVR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 10/15/1958 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
735 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 2,7,1975
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3450 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Gastrointestinal - other changes Blood - hemorrhage
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0539230
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 2,7,1975 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80635 No. of Facilities: 102 (estimated) No. of Industries: 4 No. of Occupations: 8 No. of Employees: 3194 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 80635 No. of Facilities: 343 (estimated) No. of Industries: 10 No. of Occupations: 13 No. of Employees: 16662 (estimated) No. of Female Employees: 1038 (estimated)

 Safety Information

Symbol GHS07
GHS07
Signal Word Warning
Hazard Statements H302-H315-H319-H335
Precautionary Statements P261-P305 + P351 + P338
Personal Protective Equipment Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes Xi:Irritant;
Risk Phrases R22;R36/37/38
Safety Phrases S26-S36
RIDADR NONH for all modes of transport
WGK Germany 2
RTECS DG4925000
HS Code 29163100

 Synthetic Route

 Customs

HS Code 2909309090
Summary 2909309090 other aromatic ethers and their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:5.5% General tariff:30.0%

 Articles3

More Articles
Effect of ionic liquids on the interaction between liposomes and common wastewater pollutants investigated by capillary electrophoresis.

J. Chromatogr. A. 1405 , 178-87, (2015)

The effect of three phosphonium and imidazolium ionic liquids (ILs) on the interaction between liposomes and common pharmaceuticals found in wastewaters was studied. The liposomes comprised zwitterion...

MDHS 25 revisited; development of MDHS 25/3, the determination of organic isocyanates in air.

Ann. Occup. Hyg. 50(1) , 15-27, (2006)

Isocyanates (NCO) are potent sensitizers and the largest cause of occupational asthma in the UK. Probably, MDHS 25/3 is the method most commonly used worldwide for the determination of organic NCO in ...

A simplex-optimized chromatographic separation of fourteen cosmetic preservatives: analysis of commercial products.

J. Chromatogr. Sci. 39(8) , 339-44, (2001)

An ion-interaction high-performance liquid chromatography (HPLC)-diode-array detection method is developed and optimized for the separation of typical antimicrobial agents used in cosmetics and hygien...

 Synonyms

Anthrapole AZ
4-butyl benzoate
EINECS 205-252-7
MFCD00009439
Benzoic acid n-butyl ester
Butyl benzoate
Benzoic acid butyl ester
1-butyl benzoate
Dai Cari XBN
butyl p-benzoate
Benzoic acid, butyl ester
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