基本情報
- CAS
102-16-9- 標準SMILES
O=C(Cc1ccccc1)OCc1ccccc1- InChIKey
MIYFJEKZLFWKLZ-UHFFFAOYSA-N- 分子式
- C15H14O2
- 平均分子量
- 226.27 g/mol
- 単同位体質量
- 226.09937969
名称と識別子
- 優先名称
- Benzyl phenylacetate
- IUPAC
- benzyl 2-phenylacetate
- 現地名
- フェニル酢酸ベンジル
- 英語名
- BENZYL PHENYLACETATE
- 分子式
- C15H14O2
- 分子量
- 226.27
名称と別名
名称をさらに表示
データベース識別子
- CAS
102-16-9- PubChem CID
- 60999
- DTXSID
DTXSID6024597- ChEMBL
CHEMBL1303827- ChEBI
CHEBI:174169- UNII
- A7LDA0CIWF
- EC Number
- 203-008-4
- Nikkaji
- J47.215H
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 17
- 形式電荷
- 0
- 複雑度
- 225
実験および物理化学的性質
Density
1.1 (NTP, 1992) - Denser than water; will sink
1.094-1.100
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
318.00 to 320.00 °C. @ 760.00 mm Hg
320 °C
Physical Description
Benzyl phenylacetate is a clear colorless liquid with a honey-like odor. (NTP, 1992)
colourless liquid with a sweet, honey-floral odour
Kovats Retention Index
1772.4
1818
2643
物理化学的性質
- 融点
- 51 · 51-52 °C
- 沸点
- 317 · 317-319 °C(lit.)
- 比重(密度)
- 1.097 g/mL · 1.097 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.015 Pa · 0.015Pa at 25℃
- 屈折率
- 20 · n20/D 1.555(lit.)
- FEMA
- 2149 · 2149 | BENZYL PHENYLACETATE
- 闪点
- 200 °F · 200 °F
- 色
- Colorless to Almost colorless
- 臭い (Odor)
- 100 %で。甘いフローラル · 100.00%で。甘いフローラル ジャスミン ココア
- においのタイプ
- 花柄
- 由来生物
- synthetic
- 水溶解度
- 18.53 mg/L · 18.53mg/L at 25℃
- JECFA Number
- 849 · 849
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- InChI
- 1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- InChIKey
- MIYFJEKZLFWKLZ-UHFFFAOYSA-N
- SMILES
- O=C(Cc1ccccc1)OCc2ccccc2
- LogP
- 3.478 at · 3.478 at 25℃
- CAS データベース
- 102 · 102-16-9(CAS DataBase Reference)
- NISTの化学物質情報
- Benzeneacetic acid, phenylmethyl ester(102-16-9)
- EPAの化学物質情報
- Benzeneacetic acid, phenylmethyl ester (102-16-9)
化学的性質
化学的特性Benzyl phenylacetate has a sweet, floral (jasmine-rose) odor and a slight honey-like taste.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 97.6% (1636 of 1676) of all reports.
Not Classified;Reported as not meeting GHS hazard criteria by 1636 of 1676 companies (only 2.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1676 reports by companies from 5 notifications to the ECHA C&L Inventory.;Reported as not meeting GHS hazard criteria per 1636 of 1676 reports by companies.;There are 3 notifications provided by 40 of 1676 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetic acid, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 05-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17618
Benzeneacetic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Reactivity Profile
BENZYL PHENYLACETATE 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. This chemical is sensitive to excessive light and heat. (NTP, 1992)
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in a refrigerator. (NTP, 1992)
Personal Protective Equipment (PPE)
MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.;RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
法規制情報
Regulatory Information
Chemical: Benzeneacetic acid, phenylmethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 05-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17618
Benzeneacetic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- 毒性
- The acute oral LD50 was reported as > 5000 mg/kg in the rat. The acute dermal LD50 was reported as > 10 ml/kg in the rabbit
- hs_code
- 29163990
- risk_code
- 50/53
- 化審法
- (3)-1760
- 消防法
- 危-4-3-III
- hazard_code
- N
- safety_code
- 60-61
- Hazard Classifications
- Aquatic Acute 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
天然物の起源Not reported found in nature; phenylacetic acid, on the other hand, has been reported in several essential oils.
使用Perfumery and flavors.
一般的な説明Clear colorless liquid with a honey-like odor.
調製方法
製造方法By direct esterification of benzyl alcohol with phenylacetic acid.
上流・下流製品情報
上流原料
下流製品
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