n-Butyl benzoate

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

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	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.

Name	Butyl benzoate
Synonym	More Synonyms

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

n-Butyl benzoate MSDS(Chinese)

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)

Symbol	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

Precursor 10
CAS#:591-50-4 Iodobenzene CAS#:201230-82-2 carbon monoxide CAS#:71-36-3 Butanol CAS#:10113-30-1 tribenzylstannane
CAS#:19097-44-0 1-Butanol, 4-io... CAS#:36978-34-4 4-bromobutyl be... CAS#:108-90-7 Chlorobenzene CAS#:2902-69-4 Ethanone,2,2,2-...
CAS#:109-69-3 1-Chlorobutane CAS#:94-36-0 Benzoyl peroxide
DownStream 10
CAS#:5444-75-7 2-Ethylhexyl Be... CAS#:104-76-7 2-Ethylhexanol CAS#:495-40-9 1-Phenylbutan-1-one CAS#:71-36-3 Butanol
CAS#:939-48-0 Isopropyl Benzoate CAS#:120-51-4 benzyl benzoate CAS#:29342-27-6 3-oxobutyl benzoate CAS#:614-14-2 Benzenemethanol...
CAS#:58687-90-4 Benzenemethanol... CAS#:65-85-0 benzoic acid

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%

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Anthrapole AZ

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EINECS 205-252-7

MFCD00009439

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Shanghai Jizhi Biochemical Technology Co., Ltd
China
Product Name: n-Butyl benzoate
Price: ￥88.0/500ml
Purity: 98.0%
Stocking Period: 3 Day
Contact: Liu jia

DC Chemicals Limited
China
Product Name: Butyl benzoate
Price: $Inquiry/100mg $Inquiry/250mg $Inquiry/500mg
Purity: 98.0%
Stocking Period: 3 Day
Contact: Tony Cao

Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: Butyl benzoate
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Stocking Period: Inquiry
Contact: Ms Wang

Zhejiang Hangyu API Co., Ltd
China
Product Name: Butyl benzoate
Price: ￥Inquiry/1kg
Purity: 99.5%
Stocking Period: Inquiry
Contact: Vinnie

Henan Tianfu Chemical Co., Ltd.
China
Product Name: Butyl benzoate
Price: $Inquiry/1kg $Inquiry/25kg $Inquiry/1000kg $Inquiry/10ton
Purity: 99.0%
Stocking Period: Inquiry
Contact: Anson

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