기본 정보
- CAS
2305-21-7- 표준 SMILES
CCC/C=C/CO- InChIKey
ZCHHRLHTBGRGOT-SNAWJCMRSA-N- 분자식
- C6H12O
- 평균 분자량
- 100.16 g/mol
- 단동위원소 질량
- 100.088815
이름 및 식별자
- 우선 이름
- 2-Hexen-1-ol
- IUPAC
- (E)-hex-2-en-1-ol
- 현지명
- 헥센(트란스-2)-1-올
- 영어명
- trans-2-Hexen-1-ol
- 분자식
- C6H12O
- 분자량
- 100.16
이름 및 동의어
2-HEXEN-1-OL2-HexenolHex-2-en-1-ol3-Propylallyl alcohol2305-21-7FEMA No. 2562CHEBI:144070NSC-1425534786A28X17DTXSID3051882RefChem:1063289DTXCID1030442
이름 더 보기
트랜스-2-헥센-1-올2-헥센올헥센(트란스-2)-1-올2-헥센올(2-HEXENOL)(E)-hex-2-enolHEXENOL TRANS-2(2E)-2-Hexen-1-olrans-2-Hexen-1-oltrans-hex-2-en-1-ol
218-972-1trans-2-Hexen-1-Ol928-95-0(E)-Hex-2-en-1-oltrans-2-Hexenol(E)-2-Hexen-1-ol2-Hexen-1-ol, (2E)-(E)-2-HEXENOL
데이터베이스 식별자
- CAS
2305-21-7、928-95-0- PubChem CID
- 5318042
- DTXSID
DTXSID2047062- ChEMBL
CHEMBL2228463- ChEBI
CHEBI:144070- UNII
- BVP79C4821
- EC Number
- 213-191-2、218-972-1
- Nikkaji
- J213.178A、J36.843A
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 48
실험 및 물리화학적 성질
Density0.836-0.841
Solubility
Soluble in propylene glycol and most fixed oils; Very slightly soluble in water
Soluble (in ethanol)
Boiling Point
158.00 to 160.00 °C. @ 760.00 mm Hg
158-160
Refractive Index1.437-1.442
Physical Description
Liquid
Liquid
Almost colourless liquid; Strong, fruity-green aroma
Kovats Retention Index
848；845；845；846；856；833；849；850；845；847；849；849；850；851；854；855；855；859；859；860
862；862；862；862；879；868；861；856；862；885.7；861；867；861；850；851；865；858；865；874；887
1409；1410；1380；1394；1407；1390；1390；1390；1403；1417；1402；1394；1409；1392；1407；1406；1406；1410；1414；1391
물리화학적 성질
- 녹는점
- 54.63 °C · 54.63°C
- 끓는 점
- 158 · 158-160 °C(lit.)
- 밀도
- 0.849 g/mL · 0.849 g/mL at 25 °C(lit.)
- 증기압
- 1 hPa · 1hPa at 20℃
- FEMA
- 2562 · 2562 | 2-HEXEN-1-OL
- 굴절률
- 20 · n20/D 1.438(lit.)
- 인화점
- 130 °F · 130 °F
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 14.45 · 14.45±0.10(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색의
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 신선한 녹색 잎이 많은 과일이 많은 설익은 바나나
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- 수용성
- 물에 약간 용해됨
- BRN
- 1719709 · 1719709
- 안정성
- 안정적인. 가연성. 강한 산화제, 강산과 호환되지 않습니다.
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
- InChIKey
- ZCHHRLHTBGRGOT-SNAWJCMRSA-N
- SMILES
- [H]\C(CO)=C(\[H])CCC
- LogP
- 1.61 at · 1.61 at 25℃
- NIST
- 2 · 2-Hexen-1-ol, (E)-(928-95-0)
- EPA
- -2 · (E)-2-Hexen-1-ol (928-95-0)
화학적 성질
colourless liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (32 of 1672) of reports.
Warning
H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]；H317 (82.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (85.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P272, P280, P302+P352, P303+P361+P353, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1672 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 32 of 1672 reports by companies.；There are 16 notifications provided by 1640 of 1672 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.
유해성 정보
Regulatory Information
Chemical: 2-Hexen-1-ol, (E)-
Chemical: 2-Hexen-1-ol
Regulation (EC) No 1831/2003 (amended)
2-Hexen-1-ol, (2E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Hexen-1-ol, (2E)- 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: 24-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26595
2-Hexen-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - 2-Hexen-1-ol: Environment tier I assessment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Flam. Liq. 3 (27.7%)
Flam. Liq. 3 (97.6%)；Skin Sens. 1 (82.1%)；Eye Irrit. 2A (85.8%)
규제 정보
Regulatory Information
Chemical: 2-Hexen-1-ol, (E)-
Chemical: 2-Hexen-1-ol
Regulation (EC) No 1831/2003 (amended)
2-Hexen-1-ol, (2E)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Hexen-1-ol, (2E)- 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: 24-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26595
2-Hexen-1-ol: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MP8390000
- ridadr
- UN 1987 3/PG 3
- HS 번호
- 29052900
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-19871
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular；Membrane
용도 및 제조
U.S. Production2023: 19,643 lb；2022: <50,000 lb；2021: <50,000 lb；2020: <50,000 lb
Consumer UsesFragrance
Household ProductsInformation on 2 consumer products that contain Trans-2-Hexenol in the following categories is provided:；• Commercial / Institutional；• Inside the Home
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
2-Hexen-1-ol, (2E)-: ACTIVE
2-Hexen-1-ol: ACTIVE
응용 분야
용도trans-2-Hexen-1-ol was used to evaluate the quality of protected designation of virgin olive oils by headspace solid-phase microextraction-gas chromatography using flame ionization detection and multivariate analysis. It was also used in encapsulation of vanadium catalysts in inorganic and hybrid matrices using sol-gel method.
일반 설명trans-2-Hexen-1-ol undergoes allylic epoxidation to yield (2R,3R)-(+)-3-propyloxiranemethanol in high pressure carbon dioxide.
상·하류 제품 정보
상류 원료
하류 제품
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