Home > Compound List > Compound details
120-51-4 molecular structure
click picture or here to close

benzyl benzoate

ChemBase ID: 558
Molecular Formular: C14H12O2
Molecular Mass: 212.24388
Monoisotopic Mass: 212.08372962
SMILES and InChIs

SMILES:
O(Cc1ccccc1)C(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey:
SESFRYSPDFLNCH-UHFFFAOYSA-N

Cite this record

CBID:558 http://www.chembase.cn/molecule-558.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl benzoate
IUPAC Traditional name
benzyl benzoate
Brand Name
Ascabin
Ascabiol
Benylate
Benzoic acid benzyl ester
Benzoic acid, benzyl ester
Benzoic acid, phenylmethyl ester
Benzyl alcohol benzoic ester
Benzyl benzenecarboxylate
Benzyl benzoate 99+ %
Benzyl ester
Benzyl phenylformate
Benzylester kyseliny benzoove
Benzylets
Colebenz
Novoscabin
Peruscabin
Scabagen
Scabanca
Scabide
Scabiozon
Scabitox
Scobenol
Vanzoate
Venzoate
Venzonate
Synonyms
Benzyl Benzoate
Benzyl benzoate
Benzoic Acid Benzyl Ester
Benzylis benzoas
Benzoic Acid Phenylmethylester
安息香酸苄酯
苯甲酸苄酯
苯甲酸苄酯
CAS Number
120-51-4
EC Number
204-402-9
MDL Number
MFCD00003075
Beilstein Number
2049280
Merck Index
141127
PubChem SID
24899308
24847588
24900878
46508023
46505783
24892144
160964021
24891923
24900877
24847589
PubChem CID
2345
CHEBI ID
41237
ATC CODE
P03AX01
QP53AX11
CHEMBL
1239
Chemspider ID
13856959
DrugBank ID
DB02775
FEMA ID
2138
KEGG ID
D01138
Unique Ingredient Identifier
N863NB338G
Wikipedia Title
Benzyl_benzoate
Council of Europe Number
262
Flavis Number
9.727

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 3.701196  LogD (pH = 7.4) 3.701196 
Log P 3.701196  Molar Refractivity 62.6959 cm3
Polarizability 24.350092 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 3.43  LOG S -4.03 
Solubility (Water) 1.98e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
15.4 mg/L expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
17-20 °C(lit.) expand Show data source
18°C expand Show data source
18-20°C expand Show data source
18-20°C expand Show data source
Boiling Point
323°C expand Show data source
323-324 °C(lit.) expand Show data source
323-324°C expand Show data source
Flash Point
147°C(296°F) expand Show data source
158 °C expand Show data source
158°C (316.4°F) (closed cup) expand Show data source
298°C expand Show data source
316.4 °F expand Show data source
Auto Ignition Point
896 °F expand Show data source
Density
1.112 expand Show data source
1.112 g/ml expand Show data source
1.118 g/mL at 20 °C(lit.) expand Show data source
1.12 g/cm3 expand Show data source
Refractive Index
1.5680 expand Show data source
n20/D 1.568(lit.) expand Show data source
n20/D 1.569 expand Show data source
Vapor Pressure
0.000224 mm Hg at 25 °C expand Show data source
1 mmHg ( 125 °C) expand Show data source
Hydrophobicity(logP)
3.7 expand Show data source
Organoleptic
almond; cheese; cherry; floral; pineapple; strawberry; sweet expand Show data source
floral; sweet expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
DG4200000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-51/53 expand Show data source
R:22 expand Show data source
Safety Statements
25-46-61 expand Show data source
S:25 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
P273-P264-P270-P301+P312-P330-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
FDA 21 CFR (175.105) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% (GC) expand Show data source
≥98.0% expand Show data source
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
99+% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
Ph Eur expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Suitability
meets USP testing specifications expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Linear Formula
C6H5COOCH2C6H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154839 external link
1 ml = approx. 1.12 g.
DrugBank - DB00676 external link
Item Information
Drug Groups approved
Description Benzyl benzoate is one of the older preparations used to treat scabies. Scabies is a skin infection caused by the mite sarcoptes scabiei. It is characterised by severe itching (particularly at night), red spots, and may lead to a secondary infection. Benzyl benzoate is lethal to this mite and so is useful in the treatment of scabies. It is also used to treat lice infestation of the head and body. Benzyl benzoate is not the treatment of choice for scabies due to its irritant properties.
Indication Used to kill lice and the mites responsible for the skin condition scabies.
Pharmacology Benzyl benzoate is one of the older preparations used to treat scabies. Scabies is a skin infection caused by the mite sarcoptes scabiei. It is characterised by severe itching (particularly at night), red spots, and may lead to a secondary infection. Benzyl benzoate is lethal to this mite and so is useful in the treatment of scabies. It is also used to treat lice infestation of the head and body. Benzyl benzoate is not the treatment of choice for scabies due to its irritant properties.
Toxicity Oral, rabbit: LD50 = 1680 mg/kg; Skin, rabbit: LD50 = 4000 mg/kg. Symptoms of overdose include blister formation, crusting, itching, oozing, reddening, or scaling of skin; difficulty in urinating (dribbling); jerking movements; sudden loss of consciousness.
Affected Organisms
Sarcoptes scabiei
Biotransformation Rapidly hydrolyzed to benzoic acid and benzyl alcohol, which is further oxidized to benzoic acid. The benzoic acid is conjugated with glycine to form hippuric acid.
Absorption No data are available on percutaneous absorption of benzyl benzoate. Some older studies have suggested some percutaneous absorption, however the amount was not quantified.
References
Bachewar NP, Thawani VR, Mali SN, Gharpure KJ, Shingade VP, Dakhale GN: Comparison of safety, efficacy, and cost effectiveness of benzyl benzoate, permethrin, and ivermectin in patients of scabies. Indian J Pharmacol. 2009 Feb;41(1):9-14. [Pubmed]
Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. [Pubmed]
External Links
Wikipedia
Drugs.com
DrugBank - DB02775 external link
Drug information: experimental
Sigma Aldrich - W213810 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Sigma Aldrich - W213802 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - B9550 external link
包装
1 L in glass bottle
250, 500 mL in glass bottle
Sigma Aldrich - B6630 external link
包装
1 L in glass bottle
250, 500 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Buffet M, Dupin N: Current treatments for scabies. Fundam Clin Pharmacol. 2003 Apr;17(2):217-25. Pubmed
  • • Bachewar NP, Thawani VR, Mali SN, Gharpure KJ, Shingade VP, Dakhale GN: Comparison of safety, efficacy, and cost effectiveness of benzyl benzoate, permethrin, and ivermectin in patients of scabies. Indian J Pharmacol. 2009 Feb;41(1):9-14. Pubmed
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle