Butyl Benzoate

HCID 8698CAS 136-60-7

基本情報

標準SMILES
CCCCOC(=O)c1ccccc1
InChIKey
XSIFPSYPOVKYCO-UHFFFAOYSA-N
分子式
C11H14O2
平均分子量
178.23 g/mol
単同位体質量
178.09937969

概要

Butyl benzoate is a benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has a role as a fragrance, an antimicrobial food preservative and a plant metabolite.

名称と識別子

優先名称
Butyl Benzoate
IUPAC
butyl benzoate
現地名
安息香酸ブチル
英語名
Butyl benzoate
分子式
C11H14O2
分子量
178.23

名称と別名

BUTYL BENZOATEn-Butyl benzoateBenzoic acid, butyl esterAnthrapole AZDai Cari XBNBenzoic acid n-butyl esterButylester kyseliny benzooveHSDB 2089Marvanol Carrier BB1TGZ0D0O8INSC 8474EINECS 205-252-7
名称をさらに表示
安息香酸ブチル安息香酸n-ブチルベンゼンカルボン酸3-メチルプロピルベンゼンカルボン酸ブチルケムクリルC-101NIPキャリアN-20ブチル=ベンゾアートブチルベンゾアートブチルベンゾエトブチルベンゾエ-ト安息香酸 n-ブチル安息香酸N‐ブチルn-ButylTGIFEMA 8752AI3-00521daicarixbnanthrapoleazButylbenzoat
DTXSID8040694UNII-1TGZ0D0O8INSC-8474Butyl ester of benzoic acidButylester kyseliny benzoove [Czech]Hipochem B-3-MBRN 1867073DTXCID6020694

データベース識別子

CAS
136-60-7
PubChem CID
8698
DTXSID
DTXSID8040694
ChEMBL
CHEMBL1868953
ChEBI
CHEBI:156070
UNII
1TGZ0D0O8I
EC Number
205-252-7
Nikkaji
J2.019B

物性

構造計算による物性

XLogP
3.8
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
5
重原子数
13

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
Cosmetics · 2 件

Cosmetic ingredients (Butyl Benzoate) -> CIR (Cosmetic Ingredient Review)

Preservative

SpringerMaterials PropertiesAngular frequency
FragrancesFragrance Ingredient (Butyl benzoate) -> IFRA transparency List
LogP3.68
OdorMILD ODOR

物理化学的性質

融点
-22 °C · -22 °C
沸点
249 °C · 249 °C (lit.)
比重(密度)
1.01 g/mL · 1.01 g/mL at 25 °C (lit.)
蒸気圧
8.5 Pa · 8.5Pa at 20℃
屈折率
20 · n20/D 1.498(lit.)
闪点
223 °F · 223 °F
化学的性質 · 1 件

化学的特性Butyl benzoate is a clear yellowish oily liquid or colorless viscous liquid. Insoluble in water, poorly soluble in Propylene glycol, soluble in alcohol, 95% ethanol and oil, with sweet and soft with astringent floral and paste fragrance, very light ambergris scent, woody and spicy underlying fragrance. The aroma is weak and lingers long. B.P. 250℃. Sp.Gr. 1.01.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 38.5% (209 of 543) of reports.

Warning

H302 (16.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 543 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Benzoic acid, butyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 12-05-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27541

Butyl benzoate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, butyl ester: Human health tier I assessment
Fire PotentialLow, when exposed to heat or flame.
Hazards SummaryNo rats died after exposure to saturated vapor for 8 hours; [HSDB] Oral LD50 (rat) = 5140 mg/kg; [Merck Index] Oral LD50 (rat) = 735 mg/kg; [RTECS]
FDA RequirementsButyl benzoate is an indirect food additive for use only as a component of adhesives.
NFPA Hazard Classification · 3 件

1 - Materials that, under emergency conditions, can cause significant irritation.

1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.

0 - Materials that in themselves are normally stable, even under fire conditions.

安全と保護具

Fire Fighting ProceduresCarbon dioxide, dry chemical, water mist, fog, spray.
Storage Conditions... STORED IN PLACES THAT ARE COOL ENOUGH TO PREVENT ACCIDENTAL IGNITION ... PROVIDE ADEQUATE VENTILATION ... LOCATE ... STORAGE AREA WELL AWAY FROM AREAS OF FIRE HAZARD ... MUST BE KEPT APART FROM POWERFUL OXIDIZING AGENTS ... .

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Biodegradation is expected to be the major degradation process in soil. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). A measured Koc value of 125(3) suggests that butyl benzoate will be mobile in soil. Its detection in environmental ground waters(4) indicates that it can leach(SRC).

AQUATIC FATE: Biodegradation is expected to be the major degradation process in natural water. Two biodegradation screening studies have found butyl benzoate to be readily biodegradable(1-2). Some volatilization may occur. The volatilization half-lives from a model environmental river (1 meter deep) and model pond have been estimated to be 33 hours and 20 days, respectively(3,4). Aquatic bioconcentration and adsorption to sediment are not expected to be important fate processes(SRC).

ATMOSPHERIC FATE: Based upon an extrapolated vapor pressure of 0.01 mm Hg at 25 °C(1), butyl benzoate is expected to exist almost entirely in the vapor-phase in the ambient atmosphere(2). It will degrade in an average ambient atmosphere by reaction with photochemically produced hydroxyl radicals (estimated half-life of about 3.25 days)(3,SRC).

Food Survey Values · 1 件

Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4). It has been identified in molasses aroma(5).

Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Plant Concentrations · 1 件

Butyl benzoate has been identified as a volatile component of dalieb fruit (edible fruit of a palm tree that grows along the Nile River)(1). Butyl benzoate has been identified as a volatile component of papaya fruit, babaco fruit and green peas(2-4).

Effluent ConcentrationsButyl benzoate was qualitatively detected in water samples collected from advanced waste treatment facilities in Lake Tahoe, CA (Oct 24, 1974), Orange County, CA (Jan-Feb, 1976), and Blue Plains, Washington DC (Sep 20, 1974)(1).
Soil Adsorption/MobilityA Koc of 125 was experimentally determined for butyl benzoate(1); this Koc value indicates high soil mobility(2).

法規制情報

FDA RequirementsButyl benzoate is an indirect food additive for use only as a component of adhesives.

安全データ

wgk
2
tsca
TSCA listed
rtecs
DG4925000
毒性
LD50 orally in rats: 5.14 g/kg (Smyth)
hs_code
29163100
risk_code
22-36/37/38

化学と産業

用途と製造

Uses · 6 件

CIR ingredient: Butyl Benzoate

Used as a dye carrier in polyester fibers; [Ullmann] Used as a plasticizer; as dye carrier for polyester fibers; as additive in disinfectants; as penetrating agent in pesticide formulations; as additive in fermentation of soy sauce; as solvent for cellulose ether; as perfume ingredient; in food industry; in entomology; in the lacquer industry; Patent for use as selective yellow jacket attractant; Naturally occurring in palm, papaya, and babaco fruit and in green peas; [HSDB]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

USED IN THE LACQUER INDUSTRY TO A SLIGHT EXTENT; AS A PLASTICIZER

DYE CARRIER IN THE DYEING OF POLYESTER FIBERS; ADDITIVE IN DISINFECTANTS; PENETRATING AGENT IN PESTICIDE FORMULATIONS; ADDITIVE IN FERMENTATION OF SOY SAUCE

SOLVENT FOR CELLULOSE ETHER; PERFUME INGREDIENT

U.S. Production · 3 件

2023: 550,000 - <1,000,000 lb

(1972) 2.53X10+9 GRAMS

(1975) 1.4X10+9 GRAMS

Consumer UsesDye
Industry UsesPlasticizer
Methods of ManufacturingESTERIFICATION OF BENZOIC ACID WITH 1-BUTANOL
Formulations/Preparations · 2 件

GRADES: TECHNICAL.

It shows a purity of not less than 98%.

応用分野 · 2 件

用途環境試料中の内分泌攪乱物質のGCーMS分析において標準品として使用されま

使用Butyl benzoate is used as a solvent for cellulose ether, a dye carrier for textiles, and a perfume ingredient . It occurs naturally as a volatile component of various fruits and vegetables. It has been approved by the FDA as an indirect food additive for use as a component of adhesives.

調製方法

Butyl benzoate is formed by the direct esterification of n-butyl alcohol with benzoic acid under azeotropic conditions .

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
補足説明 · 1 件

定義ChEBI: Butyl benzoate is a benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has a role as an antimicrobial food preservative, a fragrance and a plant metabolite.

関連反応

9 件

関連ノート

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