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벤조인

Benzoin

HCID 8400
새 노트새 반응견적 요청하기
인쇄 미리보기

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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
119-53-9
표준 SMILES
O=C(c1ccccc1)C(O)c1ccccc1
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
분자식
C14H12O2
평균 분자량
212.24 g/mol
단동위원소 질량
212.08372962

개요

Benzoin is an off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color. (NTP, 1992)

이름 및 식별자

우선 이름
Benzoin
IUPAC
2-hydroxy-1,2-diphenylethanone
현지명
벤조인
영어명
Benzoin
분자식
C14H12O2
분자량
212.24

이름 및 동의어

BENZOIN119-53-92-Hydroxy-1,2-diphenylethanone2-Hydroxy-2-phenylacetophenoneBenzoylphenylcarbinolDL-BENZOINEthanone, 2-hydroxy-1,2-diphenyl-Phenylbenzoyl carbinol(+-)-Benzoinalpha-Hydroxy-alpha-phenylacetophenonealpha-Hydroxybenzyl phenyl ketoneAerozoin
이름 더 보기
벤조인2-하이드록시-1,2-다이페닐에타논(±)-2-하이드록시-1,2-다이페닐에탄온(±)-2-하이드록시-2-페닐아세토페논2-하이드록시-1,2-다이페닐에탄온2-하이드록시-2-페닐아세토페논벤조일페닐 카비놀벤조일페닐카빈올비터-아몬드-오일-캄포르아세토페논, 2-하이드록시-2-페닐-알파-벤조일벤젠메탄올알파-하이드록시벤질 페닐 케톤알파-하이드록시-알파-페닐아세토페논에탄온, 2-하이드록시-1,2-다이페닐-에탄올, 2-하이드록시-1,2-다이페닐-페닐벤조일 카빈올FEMA 2132BENZOIN SUMATRABenzoin, 99.5%Benzoin, ARBENZOIN GUMBENZOIN GUM SIAMA-HYDROXYBENZYL PHENYL KETONEA-HYDROXY-A-PHENYLACETOPHENONE
desyl alcoholPhenyl-alpha-hydroxybenzyl ketoneFEMA No. 2132NCI-C50011(RS)-BenzoinHydroxy-2-phenyl acetophenoneWy 42956DTXSID1020144

데이터베이스 식별자

CAS
119-53-9、579-44-2、8050-35-9、9000-05-9
PubChem CID
8400
DTXSID
DTXSID1020144
ChEMBL
CHEMBL190677
ChEBI
CHEBI:17682
UNII
L7J6A1NE81
EC Number
204-331-3、209-441-5
Nikkaji
J20.621K

물성

구조 계산 물성보충 중

XLogP
2.1
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
16
형식 전하
0
복잡도
225

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Aromatic Compounds
LogP · 2건

2.130

2.13

OdorSWEET NON-DESCRIPT ODOR
TasteSWEET NON-DESCRIPT TASTE
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2건

1.31 at 68 °F (NTP, 1992) - Denser than water; will sink

1.31 g/cm³

Flavoring AgentsEU Flavoring substances
Color/Form · 2건

PALE YELLOW CRYSTALS

WHITE CRYSTALS

Solubility · 6건

less than 0.1 mg/mL at 64 °F (NTP, 1992)

SOL IN 3335 PARTS WATER, MORE SOL IN HOT WATER; SOL IN 5 PARTS PYRIDINE; ACETONE; SOL IN BOILING ALC; SLIGHTLY SOL IN ETHER /DL-FORM/

SOL IN HOT METHANOL; SOL IN HOT ALCOHOL; ACETONE /D & L-FORMS/

SOL IN PYRIDINE /D-FORM/

0.3 mg/mL at 25 °C

Solubility in water, g/100ml: 0.03

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 68.8% (308 of 448) of all reports.

H412 (30.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 448 reports by companies from 4 notifications to the ECHA C&L Inventory.

Not Classified

유해성 정보

Regulatory Information · 5건

Chemical: Ethanone, 2-hydroxy-1,2-diphenyl-

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

Ethanone, 2-hydroxy-1,2-diphenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanone, 2-hydroxy-1,2-diphenyl- 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)

REACH registered substance: Benzoin (EC: 204-331-3)

Ethanone, 2-hydroxy-1,2-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard

Fire Hazards · 2건

Flash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)

Combustible.

Fire PotentialSLIGHT, WHEN HEATED...
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes and mucous membranes. It may also cause contact dermatitis.
Hazards SummaryAn irritant; [ICSC] May cause skin and eye irritation; May be harmful if ingested, inhaled, or absorbed through the skin; Oral LD50 (rat) = 10,000 mg/kg; [MSDSonline]

화학 및 산업

약리 정보

Protein BindingNo pharmacokinetic data available.
Biological Half-LifeNo pharmacokinetic data available.
Metabolism/Metabolites · 2건

No pharmacokinetic data available.

BENZOIN YIELDS HYDROBENZOIN & MESO-HYDROBENZOIN IN CURVULARIA. ACKLIN, W ET AL, CROAT CHEM ACTA, 37, 11 (1965). /FROM TABLE/

Absorption, Distribution and Excretion · 4건

No pharmacokinetic data available.

No pharmacokinetic data available.

No pharmacokinetic data available.

No pharmacokinetic data available.

Cellular LocationsMembrane

용도 및 제조

Uses · 4건

Used as a flavor, antiseptic, photopolymerization catalyst, and in organic syntheses [HSDB]

Using Disinfectants or Biocides [Category: Clean]

IN ORGANIC SYNTHESES

PRINCIPLY AS A FLAVOR INGREDIENT; ANTISEPTIC; PHOTOPOLYMERIZATION CATALYST; INT FOR ALPHA-BENZOIN OXIME (ANALYT REAGENT FOR METALS), WETTING AGENTS, EMULSIFYING AGENTS, STILBESTROL PRODUCTS

U.S. Exports(1975) No Data
U.S. Imports(1975) No Data
U.S. Production · 3건

2023: 1,000,000 - <2,500,000 lb

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1975) PROBABLY GREATER THAN 4.5X10+5 GRAMS

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSurfactant (surface active agent)

관련 반응

81건
반응 기록 만들기
HRID 67234 반응식
HRID 67234반응물로uspto-grants-1982_08
HRID 67238 반응식
HRID 67238반응물로uspto-grants-1982_08
HRID 67239 반응식
HRID 67239반응물로uspto-grants-1982_08
HRID 86388 반응식
HRID 86388반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 117849 반응식
HRID 117849반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 206669 반응식
HRID 206669반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 227343 반응식
HRID 227343반응물로uspto-grants-2009_07
HRID 257618 반응식
HRID 257618반응물로uspto-grants-1993_11
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화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
Boiling Point · 4건

651 °F at 760 mmHg (NTP, 1992)

194.00 °C. @ 12.00 mm Hg

at 102.4kPa: 344 °C

194 °C (12 mm Hg)

Melting Point · 5건

279 °F (NTP, 1992)

134-138

MP:133-4 °C /D & L FORMS/

137 °C

137 °C

Vapor Pressure · 2건

1 MM HG @ 135.6 °C

Vapor pressure, Pa at 136 °C: 133

물리화학적 성질

녹는점
134 · 134-138 °C(lit.)
끓는 점
194 °C12 · 194 °C12 mm Hg(lit.)
밀도
1.31 · 1.31
증기압
1.3 hPa · 1.3 hPa (136 °C)
FEMA
2132 · 2132 | BENZOIN
인화점
181 · 181
저장 조건
30 °C · Store below +30°C.
용해도
0.3 g/L · 0.3g/L
물리적 상태
가루
산도 계수 (pKa)
12.28 · 12.28±0.20(Predicted)
색상
황백색에서 아주 약간 노란색을 띤다.
냄새
기분 좋은 바닐라 같은 냄새
냄새 유형
발사믹
수용성
염소에 용해됩니다. 물, 에탄올, 에테르에 약간 용해됩니다.
Merck
14 · 14,1093
JECFA Number
836 · 836
BRN
391839 · 391839
Henry's Law Constant
2.2 · 2.2×105 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
InChI
1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
SMILES
OC(c1ccccc1)C(=O)c2ccccc2
LogP
1.84 · 1.84-2.13 at 25℃
NIST
2 · Ethanone, 2-hydroxy-1,2-diphenyl-(119-53-9)
EPA
Benzoin (119-53-9)

화학적 성질

Benzoin has a faint, sweet, balsamic odor.

FDA Requirements
121.1164, LIMITATIONS: SYNTHETIC FLAVOR; 8.390, LIMITATIONS: DILUENT IN INKS FOR MARKING FRUITS & VEGETABLES. PRODUCT SPECIFICATIONS APPLY.
Reactive GroupAlcohols and Polyols
Special ReportsDHEW/NCI; Bioassay of Benzoin for Possible Carcinogenicity (1980) Technical Rpt Series No. 204 DHEW Pub No. (NIH) 80-1760
Reactivity ProfileBENZOIN is sensitive to heat and light. This chemical is incompatible with oxidizers. It reduces Fehling's solution. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories · 2건

Aquatic Chronic 3 (30.8%)

Not Classified

안전 및 보호

Fire Fighting · 2건

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)

Use water spray, powder.

First Aid Measures · 3건

Fresh air, rest.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

First Aid · 1건

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.

Nonfire Spill Response · 1건

SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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.

Spillage DisposalSweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting.
Eye PreventionWear safety spectacles.
Inhalation RiskEvaporation at 20 °C is negligible; a nuisance-causing concentration of airborne particles can, however, be reached quickly.
Skin PreventionProtective gloves.
Ingestion PreventionWash hands before eating.
Inhalation PreventionUse local exhaust or breathing protection.
Effects of Short Term ExposureMay cause mechanical irritation.
Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

독성 정보

Signs and Symptoms · 3건

Cough. Sore throat.

Redness.

Redness.

Ongoing Test Status · 1건

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=119-53-9]

Natural Pollution SourcesNOT REPORTED FOUND IN NATURE.
Carcinogen Classification · 6건

Benzoin

TR-204: Bioassay of Benzoin for Possible Carcinogenicity (CASRN 119-53-9) (1980 )

02/15/80

No Evidence

No Evidence

No Evidence

Non-Human Toxicity Excerpts · 2건

Benzoin was found to be negative when tested for mutagenicity using the Salmonella/microsome preincubation assay, using the standard protocol approved by the National Toxicology Program (NTP). Benzoin was tested in as many as 5 Salmonella typhimurium strains (TA1535, TA1537, TA97, TA98, and TA100) in the presence and absence of rat and hamster liver S-9, at doses of 0.033, 0.0333, 0.100, 0.333, 0.3333, 0.667, 1.000, and 3.3333 mg/plate. The highest ineffective dose tested in any S. typhimurium strain was 3.3333 mg/plate. Precipitate was observed in most cultures at the high dose and also some clearing of the background bacterial lawn was also seen.

... Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.

National Toxicology Program Studies · 1건

A bioassay of benzoin for possible carcinogenicity was conducted by incorporating the test chemical in diets of F344 rats and B6C3F1 mice. ... Groups of 50 male rats were fed diets containing 125 or 250 ppm benzoin for 104 wk, and similar groups of female rats received feed containing 250 or 500 ppm. Groups of 50 mice if each sex were fed diets containing 2,500 or 5,000 ppm benzoin for 104 wk. Groups of 50 untreated rats and mice of each sex were used as matched controls. ... Under the conditions of this bioassay, benzoin was not carcinogenic in F344 rats or B6C3F1 mice. Levels of Evidence of Carcinogenicity: Male Rats: Negative; Female Rats: Negative; Male Mice: Negative; Female Mice: Negative.

규제 정보

FDA Requirements121.1164, LIMITATIONS: SYNTHETIC FLAVOR; 8.390, LIMITATIONS: DILUENT IN INKS FOR MARKING FRUITS & VEGETABLES. PRODUCT SPECIFICATIONS APPLY.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
DI1590000
독성
LD50 orally in Rabbit: 10000 mg/kg LD50 dermal Rabbit 8870 mg/kg
HS 번호
29144090
risk_code
20/21/22-36/37/38
hazard_code
Xn
safety_code
24/25-36-26
기존화학 물질
KE-20470
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
119-53-9(Hazardous Substances Data)
Methods of Manufacturing · 2건

REACTION OF POTASSIUM CYANIDE AND BENZALDEHYDE (BENZOIN CONDENSATION)

PREPD BY TREATING AN ALCOHOLIC SOLN OF BENZALDEHYDE WITH AN ALKALI CYANIDE: ADAMS, MARVEL, ORG SYN VOL 1, PAGE 33 (1921); COLL VOL I, 88; ARNOLD, FUSON, J AM CHEM SOC 58, 1295 (1936); LF FIESER, ORGANIC EXPERIMENTS (DC HEALTH & CO, BOSTON, 1964), PAGES 211-214.

Household ProductsInformation on 2 consumer products that contain Benzoin in the following categories is provided:
Use Classification · 2건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 5건

Oil and Gas Drilling, Extraction, and Support activities

Ethanone, 2-hydroxy-1,2-diphenyl-: ACTIVE

REPORTED USES: NON-ALCOHOLIC BEVERAGES: 4.5 PPM; ICE CREAM, ICES, ETC: 0.54 PPM; CANDY 2.0 PPM; BAKED GOODS 1.4 PPM, GELATINS & PUDDINGS: 0.10 PPM.

SWEET FLAVORS, VANILLA, BUTTERSCOTCH. /FROM TABLE/

FEMA NUMBER: 2132

응용 분야 · 3건

출처Benzoin is a resin from the trees of genus Styrax.

용도benzoin is a fragrant essential oil with bactericidal, anti-irritation, and anti-itching properties. It is considered a good ingredient for reducing skin redness and is a preservative of fats. Although its primary constituent is benzoic acid, it also contains canillin and an oily aromatic liquid. This balsamic resin is extracted by cutting deeply into the trunks of trees that grow primarily in Indonesia and Thailand.

일반 설명Off-white to yellow-white crystalline solid with an odor of camphor. Slightly acrid taste. When broken the fresh surfaces have a milky-white color.

상·하류 제품 정보

하류 제품

4,5-DIPHENYL-2-IMIDAZOLETHIOL벤질2-(2-클로로페닐)-4,5-디페닐이미다졸2,3-디페닐퀴노사일렌벤조인 이소프로필 에테르"6,7-디페닐-2-설파닐리덴-1H-프테리딘-4-온테트라페닐 시클로펜타디엔온2,4,5-트리페닐이미다졸Pyridine, 4-(4,5-diphenyl-1H-imidazol-2-yl)-

추가 설명

정의ChEBI: A ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins.