기본 정보
- CAS
6789-88-4- 표준 SMILES
CCCCCCOC(=O)c1ccccc1- InChIKey
UUGLJVMIFJNVFH-UHFFFAOYSA-N- 분자식
- C13H18O2
- 평균 분자량
- 206.28 g/mol
- 단동위원소 질량
- 206.13067981
개요
Hexyl benzoate is a clear colorless liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Hexyl benzoate
- IUPAC
- hexyl benzoate
- 현지명
- 벤조산노르말헥실에스테르
- 영어명
- Hexyl benzoate
- 분자식
- C13H18O2
- 분자량
- 206.28
이름 및 동의어
Hexyl benzoateBenzoic acid, hexyl esterN-HEXYL BENZOATEBenzoic acid n-hexyl esterBenzoic Acid Hexyl EsterHexylbenzoateUNII-VR3C36EKJRDTXSID9025403EINECS 229-856-5HSDB 6031BRN 2048117N-HEXYL BENZOATE [HSDB]
이름 더 보기
N-헥실벤조에이트벤조산노르말헥실에스테르N-헥실 벤조에이트Hexylbenzoat1-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
데이터베이스 식별자
- CAS
6789-88-4- PubChem CID
- 23235
- DTXSID
DTXSID9025403- ChEMBL
CHEMBL2260717- ChEBI
CHEBI:165206- UNII
- VR3C36EKJR
- EC Number
- 229-856-5
- Nikkaji
- J36.024D
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 171
실험 및 물리화학적 성질
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
Vapor Density
7.1 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
7.1
Vapor Pressure
32 mmHg at 72 °F ; 47 mmHg at 124 °F; 81 mmHg at 167 °F (NTP, 1992)
32.0 [mmHg]
Refractive Index1.490-1.500
물리화학적 성질
- 끓는 점
- 272 °C · 272 °C(lit.)
- 밀도
- 0.98 g/mL · 0.98 g/mL at 25 °C(lit.)
- 증기압
- 0.2 Pa · 0.2Pa at 24℃
- 굴절률
- 20 · n20/D 1.493(lit.)
- FEMA
- 3691 · 3691 | HEXYL BENZOATE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- Insoluble in water
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 100 %에서 · 100.00%에서. 프레시 발삼 수피 클린 우디
- 냄새 유형
- 발사믹
- 생물학적 소스
- synthetic
- 수용성
- 15.1 mg/L · 15.1mg/L at 24℃
- JECFA Number
- 854 · 854
- BRN
- 2048117 · 2048117
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
- InChIKey
- UUGLJVMIFJNVFH-UHFFFAOYSA-N
- SMILES
- CCCCCCOC(=O)c1ccccc1
- LogP
- 5.1 at · 5.1 at 25℃
- NIST
- Benzoic acid, hexyl ester(6789-88-4)
- EPA
- Benzoic acid, hexyl ester (6789-88-4)
화학적 성질
Hexyl Benzoate is a liquid with a balsamic, green, melon-like odor. It is used in perfumery.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified
안전 및 보호
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
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.
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.
Personal Protective Equipment (PPE)
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)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DH1490000
- HS 번호
- 29163100
- risk_code
- 38-36/38
- safety_code
- 36-60-37-26-23
- 기존화학 물질
- KE-02706
- Hazard Classifications
- Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 6789-88-4(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
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
응용 분야
개요Hexyl benzoate has a woody-green, piney balsamic odor. Hexyl benzoate may be synthesized by esterification of n-hexanol with benzoic acid under azeotropic conditions.
출처Reported found in lingonberry, peach, apricot, Parmesan cheese, butter, black tea, yellow passion fruit, sopadilla fruit (Achras sapota L.) and Roman chamomile oil.
용도Hexyl benzoate is used as a fragrance for soaps, perfumes, and creams.
일반 설명Clear colorless liquid.
제조 방법
By esterification of n-hexanol with benzoic acid under azeotropic conditions
상·하류 제품 정보
상류 원료
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