기본 정보
- 표준 SMILES
CC(=O)OCCc1ccccc1- InChIKey
MDHYEMXUFSJLGV-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
개요
Phenethyl acetate is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-phenylethanol.
이름 및 식별자
- 우선 이름
- 2-Phenylethyl Acetate
- IUPAC
- 2-phenylethyl acetate
- 현지명
- 베타-페닐에틸 아세트산
- 영어명
- Phenethyl acetate
- 분자식
- C10H12O2
- 분자량
- 164.2
이름 및 동의어
Phenethyl acetate2-Phenylethyl acetate103-45-72-Phenethyl acetateBenzylcarbinyl acetateAcetic acid, 2-phenylethyl esterbeta-Phenylethyl acetateAcetic acid, phenethyl esterFEMA No. 2857DTXSID7044506NSC-7192767733846OW
이름 더 보기
베타-페닐에틸아세트산베타-페닐에틸아세트산페네틸아세테이트PHENYL ETHYL ACETATEACETIC ACID 2-PHENYLETHYL ESTERPHENYLETHYLACETATB-PHENYLETHYL ACETATEFEMA 2857
DTXCID5024506CHEBI:31988RefChem:860579203-113-5Acetic Acid Phenethyl EsterPhenylethyl acetatePhenethyl alcohol, acetatephenethylacetate
데이터베이스 식별자
- CAS
103-45-7- PubChem CID
- 7654
- DTXSID
DTXSID7044506- ChEMBL
CHEMBL3184025- ChEBI
CHEBI:31988- UNII
- 67733846OW
- EC Number
- 203-113-5
- Nikkaji
- J4.021E
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 137
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
CosmeticsDeodorant
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Phenethyl acetate) -> IFRA transparency List
LogP
2.30
2.3
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.030-1.034
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils, propylene glycol
1 mL in 2 mL 70% ethanol (in ethanol)
Boiling Point
238.00 to 239.00 °C. @ 760.00 mm Hg
232 °C
Melting Point-31.1 °C
Refractive Index1.496-1.502
물리화학적 성질
- 녹는점
- -31 °C · -31 °C
- 끓는 점
- 238 · 238-239 °C (lit.)
- 밀도
- 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
- 증기 밀도
- 5.67 · 5.67 (vs air)
- 증기압
- 8.7 Pa · 8.7Pa at 20℃
- FEMA
- 2857 · 2857 | PHENETHYL ACETATE
- 굴절률
- 20 · n20/D 1.498(lit.)
- 인화점
- 215 °F · 215 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- liquid
- 색상
- 무색 내지 거의 무색
- 냄새
- 100 %에서 · 100.00%에서. 꽃무늬의 장미 달콤한 꿀 과일이 많은 열대의
- 냄새 유형
- 꽃향기
- 생물학적 소스
- synthetic
- 수용성
- 무시할 만한
- JECFA Number
- 989 · 989
- BRN
- 638179 · 638179
- Dielectric constant
- 4.5 · 4.5(14℃)
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향기
- InChI
- 1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
- InChIKey
- MDHYEMXUFSJLGV-UHFFFAOYSA-N
- SMILES
- CC(=O)OCCc1ccccc1
- LogP
- 2.4 at · 2.4 at 25℃
- NIST
- 2 · Acetic acid, 2-phenylethyl ester(103-45-7)
- EPA
- 2 · 2-Phenylethyl acetate (103-45-7)
화학적 성질
Phenethyl acetate occurs in a number of essential oils and is a volatile aroma component of many fruits and alcoholic beverages. Phenylethyl acetate is a colorless liquid with a fine rose scent and a secondary, sweet, honey note. It is used in perfumery as a modifier of phenylethyl alcohol, for example, in rose and lilac compositions. In addition, it is used in a large number of aromas, in keeping with its natural occurrence.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1937) of reports.
Danger
H318 (79.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 1937 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Acetic acid, 2-phenylethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Acetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-phenylethyl 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: 20-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5534
Phenethyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A mild skin irritant; Causes somnolence, normocytic anemia, and decreased body temperature in inhalation lethal-concentration studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] May cause serious eye injury; [ECHA REACH Registrations] A mild skin irritant; [Alfa Aesar MSDS] See 2-Phenylethyl propionate.
Hazard Classes and CategoriesEye Dam. 1 (79.9%)
독성 정보
Toxicity DataLC50 (rat) > 500 mg/m3
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AJ2220000
- 독성
- The acute oral LD50 in rats was reported as > 5 g/kg (Moreno, 1973) and the acute dermal LD50 in rabbits as 6.21 g/kg (3.89-9.90 g/kg) (Fogleman, 1970).
- HS 번호
- 29153990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- 기존화학 물질
- KE-28356
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
Used as a flavoring agent; [FDA] Used to make fragrances and perfumes, in industrial, professional, and consumer cleaning products, professional and consumer waxes and polishes, and consumer air care, biocidal products, personal care products, and cosmetics; [ECHA REACH Registrations]
U.S. Production2023: 8,358,890 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 22 consumer products that contain Phenethyl Acetate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Deodorant
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
Acetic acid, 2-phenylethyl ester: ACTIVE
응용 분야
출처Reported found in apple, banana, currants, guava, grapes, pineapple, tomato, strawberry, melon, cinnamon, cassia leaf, clove bud, peppermint oil, vinegar, breads, cheeses, butter, beer, cognac, whiskies, cider, sherry, grape vines, tea, Arctic bramble, olive, passion fruit, plum, mushroom, starfruit, Bantu beer, mango, fermented radish, litchi, wort, Bourbon vanilla, brandy, naranjilla fruit, lamb’s lettuce and eucalyptus oil.
용도2-Phenethyl acetate is a highly valued natural volatile ester with a rose-like odour and is widely used to add scent or flavour to cosmetics, soaps, foods and drinks.
일반 설명Phenethyl acetate is a volatile flavor compound reported to be found in Malaysian cocoa beans, cheddar cheese, wine, brandy, and other grape-derived alcoholic beverages.
제조 방법
By acetylation of phenylethyl alcohol.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
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]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Hong Kong Tiansheng New Material Trading Co., Ltd+8617320695765 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Syntechem Co.,Ltd[email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
吉水县益康天然香料油提炼厂0796-8128936 19070600085
上海倍卓生物科技有限公司021-61119791,13386096464 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
桦特昇生物科技（武汉）有限公司027-59207879 1972026995 18140587686 · [email protected]
추가 설명
순도시험(1) 비중 : 이 품목의 비중은 1.030～1.034이어야 한다. (2) 굴절률 : 이 품목의 굴절률 은 1.497～1.501이어야 한다. (3) 용상 : 이 품목 1mL를 70% 에탄올 2mL에 녹일 때, 그 액은 징명하여야 한다. (4) 산가 : 이 품목의 산가는 향료시험법 중 산가측정법에 따라 시험할 때, 1 이하이어야 한다.
확인시험이 품목 1mL에 10% 알콜성수산화칼륨용액 5mL를 넣어 환류냉각기를 부착한 수욕중에서 20분간 가열하면 특이한 향기는 없어진다. 식힌 다음 이에 염산 1mL 및 물 8mL를 넣은 액은 확인시험법 중 초산염 (다)의 반응을 나타낸다.
정량법이 품목 약 1g을 정밀히 달아 향료시험법 중 에스테르가 및 에스테르함량측정법에 따라 시험한다.0.5N 알콜성수산화칼륨용액 1mL ＝ 82.10mg C10H12O2
정의ChEBI: The acetate ester of 2-phenylethanol.
관련 반응
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