n-Butyl benzoate

Modify Date: 2026-07-01 18:38:09

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.

This table lists Chinese names, IUPAC names and various aliases of this chemical substance.

Name	Butyl benzoate
Synonym	More Synonyms

This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.

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
InChIKey	XSIFPSYPOVKYCO-UHFFFAOYSA-N
SMILES	CCCCOC(=O)c1ccccc1

This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.

n-Butyl benzoate MSDS(Chinese)

This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.

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)

This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.

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

This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.

This table lists upstream starting materials and downstream derivative products related to this chemical.

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

This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.

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%

This table lists relevant public references with title, journal and publication metadata for this compound.

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...

This table contains target information, in‑vitro & in‑vivo assay data for this compound.

Name: Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: lu...
Source: 824
External Id: CYP273

Name: Anti-allergic activity in RBL2H3 cells assessed as inhibition of anti-DNP-IgE-induced...
Source: ChEMBL
Target: RBL-2H3
External Id: CHEMBL3821815

Name: p53 small molecule agonists, cell-based qHTS assay: qHTS cell viability counter scree...
Source: 824
Target: N/A
External Id: P53600

Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: qHTS ce...
Source: 824
Target: N/A
External Id: P53MS958

Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes: Summary
Source: 824
External Id: P53MS482

Name: p53 small molecule agonists, cell-based qHTS assay
Source: 824
External Id: P53344

Name: p53 small molecule agonists, cell-based qHTS assay with human liver microsomes
Source: 824
Target: tumor suppressor p53 [Homo sapiens]
External Id: P53MS233

Name: p53 small molecule agonists, cell-based qHTS assay with human liver microsomes: qHTS ...
Source: 824
Target: N/A
External Id: P53MS837

Name: p53 small molecule agonists, cell-based qHTS assay with rat liver microsomes
Source: 824
Target: tumor suppressor p53 [Homo sapiens]
External Id: P53MS898

Name: Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay
Source: 824
External Id: ADRB2293

Total 210, Current Page 1 of 21

This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.

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

This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.

Q: What is the molecular formula of Butyl benzoate?

A: Molecular formula of Butyl benzoate is C11H14O2.

Q: What is the SMILES notation of Butyl benzoate?

A: SMILES notation of Butyl benzoate is CCCCOC(=O)c1ccccc1.

Q: What is the InChIKey of Butyl benzoate?

A: InChIKey of Butyl benzoate is XSIFPSYPOVKYCO-UHFFFAOYSA-N.

Q: What is the polar surface area (PSA) of Butyl benzoate?

A: Polar surface area (PSA) of Butyl benzoate is 26.30000.

Q: What is the CAS number of Butyl benzoate?

A: CAS number of Butyl benzoate is 136-60-7.

Q: What are the downstream products of Butyl benzoate?

A: Related downstream products(CAS) of Butyl benzoate: 5444-75-7;104-76-7;495-40-9;71-36-3;939-48-0;120-51-4;29342-27-6;614-14-2;58687-90-4;65-85-0.

Q: What is the English name of Butyl benzoate?

A: The English name of Butyl benzoate is Butyl benzoate.

Q: What English synonyms does Butyl benzoate have?

A: English synonyms of Butyl benzoate: 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.

Q: What is the molecular weight of Butyl benzoate?

A: Molecular weight of Butyl benzoate is 178.228.

Q: What is the boiling point of Butyl benzoate?

A: Boiling point of Butyl benzoate is 250.4±8.0 °C at 760 mmHg.

This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.

Shanghai Nianxing Industrial Co., Ltd

Dayang Chem (Hangzhou) Co., Ltd.

Henan Tianfu Chemical Co., Ltd.

Zhongshan Xingrui Chemical Co. , Ltd.

The content on this webpage is sourced from various professional data sources. If you have any questions or concerns regarding the content, please feel free to contact service1@chemsrc.com.

Shanghai Nianxing Industrial Co., Ltd
China
Product Name: n-Butyl benzoate
Price: Check
Purity: 99.5%
Delivery: 10 Day
Contact: Yang
Email: sales@echemcloud.com

Dayang Chem (Hangzhou) Co., Ltd.
China
Product Name: Butyl benzoate
Price: $Inquiry/100g $Inquiry/1kg $Inquiry/100kg $Inquiry/1000kg
Purity: 98.0%
Delivery: Inquiry
Contact: Ms Wang
Email: enquiry@dycnchem.com

Henan Tianfu Chemical Co., Ltd.
China
Product Name: Butyl benzoate
Price: $Inquiry/1kg $Inquiry/25kg $Inquiry/1000kg $Inquiry/10ton
Purity: 99.0%
Delivery: Inquiry
Contact: Anson
Email: info@tianfuchem.com

Zhongshan Xingrui Chemical Co. , Ltd.
China
Product Name: n-Butyl benzoate
Price: ￥Inquiry/25kg
Purity: 99.0%
Delivery: Inquiry
Contact: Wang Jie
Email: 3096638339@qq.com

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The content on this webpage is sourced from various professional data sources. If you have any questions or concerns regarding the content, please feel free to contact service1@chemsrc.com.