基本情報
- CAS
6789-88-4- 標準SMILES
CCCCCCOC(=O)c1ccccc1- InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N- 分子式
- C13H18O2
- 平均分子量
- 206.28 g/mol
- 単同位体質量
- 206.13067981
概要
Hexyl benzoate is a clear colorless liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Hexyl benzoate
- IUPAC
- hexyl benzoate
- 現地名
- 安息香酸ヘキシル
- 英語名
- Hexyl benzoate
- 分子式
- C13H18O2
- 分子量
- 206.28
名称と別名
Hexyl benzoateBenzoic acid, hexyl esterN-HEXYL BENZOATEBenzoic acid n-hexyl esterBenzoic Acid Hexyl EsterHexylbenzoateUNII-VR3C36EKJRDTXSID9025403EINECS 229-856-5HSDB 6031BRN 2048117N-HEXYL BENZOATE [HSDB]
名称をさらに表示
安息香酸ヘキシルヘキシル=ベンゾアートベンゼンカルボン酸ヘキシルヘキシルベンゾエ-トHexylbenzoat1-hexylbenzoateBenzoic acid hexylHexyl Benzoate >n-Hexylbenzoate,98+%HEXYL BENZOATE 98+%Hexyl benzoate(kosher)
AI3-02064FEMA 3691HEXYL BENZOATE [FHFI]DTXCID5054034-09-00-00293 (Beilstein Handbook Reference)nHexylbenzoateNHexyl benzoate1Hexyl benzoate
データベース識別子
- CAS
6789-88-4- PubChem CID
- 23235
- DTXSID
DTXSID9025403- ChEMBL
CHEMBL2260717- ChEBI
CHEBI:165206- UNII
- VR3C36EKJR
- EC Number
- 229-856-5
- Nikkaji
- J36.024D
物性
構造計算による物性
- XLogP
- 4.9
- 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
- 7
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 171
実験および物理化学的性質
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials PropertiesDielectric constant
FragrancesFragrance Ingredient (Hexyl benzoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.979 at 70.7 °F (NTP, 1992) - Less dense than water; will float
0.978-0.984
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
INSOL IN WATER; SOL IN ALCOHOL, ACETONE
insoluble in water, glycerol; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Flash Point
greater than 200 °F (NTP, 1992)
[HSDB] 148 °C
Boiling Point
522 °F at 770 mmHg (NTP, 1992)
272 °C AT 770 MM HG
272.00 °C. @ 760.00 mm Hg
272 °C
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 93.9% (1547 of 1648) of all reports.
Not Classified
Aggregated GHS information provided per 1648 reports by companies from 6 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, hexyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Hexyl benzoate (EC: 229-856-5)
Benzoic acid, hexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, hexyl ester: Human health tier I assessment
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include mild skin and eye irritation.
Hazards SummaryA mild skin and eye irritant; [CAMEO] Safe when used as a flavoring agent; [JECFA]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
HEXYL BENZOATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Uses
Used as a fragrance (e.g., for perfumes, soaps, detergents, and creams); [HSDB]
FRAGRANCE, EG, FOR PERFUMES, SOAPS, DETERGENTS & CREAMS
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) 2.00X10+5 GRAMS (PRINCPL CUSTMS DISTS)
(1982) 9.99X10+4 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1981) No Data
Methods of ManufacturingESTERIFICATION OF BENZOIC ACID WITH N-HEXYL ALCOHOL
Household ProductsInformation on 1 consumer products that contain Hexyl Benzoate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzoic acid, hexyl ester: ACTIVE
応用分野
用途有機合成原料、香料材料。
説明Hexyl benzoate has a woody-green, piney balsamic odor. Hexyl benzoate may be synthesized by esterification of n-hexanol with benzoic acid under azeotropic conditions.
関連反応
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化合物ノート
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