trans-2-hexène-1-ol Structure moléculaire

3D Mol Similar

trans-2-hexène-1-ol

: Nom de l'IUPAC：(E)-hex-2-en-1-ol; Numéro CAS: 928-95-0; Masse moléculaire：100.16

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1. nom et identifiant

: 1.1 Nom du produit; trans-2-hexène-1-ol; 1.2 synonymes; TRANS-2-HEXEN-1-OL 95+% FCCtrans-2-Hexen-1-ol,97%(E)-2-hexenol,(E)-2-hexen-1-ol2-Hexen-1-ol, (2E)-HEXENOL TRANS-2TRANS-2-HEXEN-1-OL WITH GCtrans-2-Hexenyl alcoholTrans-2-hexen-1-ol >=90.0%, Natural

1.3 Numéro CAS: 928-95-0

1.4 CID: 5318042

1.5 Numéro EINECS: 213-191-2

1.6 Formule moléculaire: C6H12O (isomer)

1.7 Inchi: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+

1.8 InchiKey: ZCHHRLHTBGRGOT-SNAWJCMRSA-N

1.9 Canonique SMILES: CCCC=CCO

1.10 Isomérique SMILES: CCC/C=C/CO

2. Propriétés

2.1 Densité: 0.844

2.2 Point de fusion: 54.63 ° C

2.3 Point d'ébullition: 158-160 ° C (lit.)

2.4 Indice de réfraction: 1.435-1.441

2.5 Point d'éclair: 54℃

2.6 PSA: 20.23000

2.7 logP: 1.33500

2.8 Stockage: Zone d'inflammabilité

2.9 pKa: 14.45±0.10(Predicted)

2.10 Solubilité: Légèrement soluble dans l'eau

3. Sécurité et Manipulation

3.1 Codes de danger: Xi

3.2 Phrase R: 10-36/37/38

3.3 Phrase S: 26-36

3.4 Catégorie de danger: 3

3.5 Description du danger: H226-H315-H319-H335

3.6 RIDADR: UN 1987 3 / PG 3

3.7 WGK Allemagne: 2

3.8 RTECS: MP8390000

3.9 Sécurité et dangers

Codes de danger	Xi
Phrase R	10-36/37/38
Phrase S	26-36
RIDADR	UN 1987 3 / PG 3
WGK Allemagne	2
RTECS	MP8390000
TSCA	Oui
Classe de stockage	3
Groupe d'emballage	III

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin sensitization, Category 1B

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour H317 May cause an allergic skin reaction H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P264 Wash ... thoroughly after handling.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectre

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

6. Route synthétique

928-95-0Total: 38 Route synthétique

505-57-7 2 Fournisseurs

928-95-0 70 Fournisseurs

Littérature:
Nardi, Monica; Sindona, Giovanni; Costanzo, Paola; Oliverio, Manuela; Procopio, Antonio Tetrahedron,?2015 ,? vol.?71,? # 7 ?p.?1132 - 1135
Quitter l'usine: ~99%

764-60-3 27 Fournisseurs

928-95-0 70 Fournisseurs

Littérature:
Vig, O. P.; Jindal, R. T. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983 , vol. 22, # 9 p. 919 - 920
Quitter l'usine: ~91%

764-60-3 27 Fournisseurs

928-94-9 23 Fournisseurs

928-95-0 70 Fournisseurs

Littérature:
Mem.Acad.Belg.Chem.Abstr., 8grad21 Nr.1<1947>S.51 , p. 8315
Quitter l'usine: null

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7. Précurseurs et produits

Précurseurs:

21662-18-0

13894-63-8

4798-44-1

592-41-6

4050-45-7

27829-72-7

113997-32-3

11997-33-4

73881-10-4

106498-75-3

505-57-7

88738-35-6

88738-36-7

13419-69-7

88088-14-6

170209-06-0

6728-26-3

764-60-3

88088-12-4

Voir tous

Produits :

107-92-6

4798-44-1

592-41-6

89395-00-6

73881-10-4

115977-54-3

592-43-8

66-25-1

6728-26-3

66675-43-2

118653-96-6

4050-45-7

142-92-7

562870-83-1

2497-18-9

6126-50-7

106498-75-3

123-72-8

928-97-2

100596-91-6

505-57-7

13419-69-7

117983-11-6

64275-32-7

111-27-3

Voir tous

8. informations complémentaires

8.1 BRN: 1719709

8.2 Système de registre des substances de l'EPA: 2-Hexen-1-ol, (2E)-(928-95-0)

8.3 NIST Chemistry Reference: 2-Hexen-1-ol, (E)-(928-95-0)

9. données chimiques calculées

Masse moléculaire: 100.15888g/mol
Formule moléculaire: C₆H₁₂O
Compound Is Canonicalized: True
XLogP3-AA: 1.4
Exact Mass: 100.088815002
Monoisotopic Mass: 100.088815002
Complexity: 48.1
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCAACBCAAAAAAAgAAAICAAAAAgAFAAAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

10. questions et réponses

How to prepare trans-2-Hexen-1-ol and assess its toxicity? Dec 26 2022
Introduction trans-2-Hexen-1-ol, referred to as 2-hexenol, is a fresh A component of the raspberry aroma, this substance has been detected in Valencian orange juice and apples and is found in nature i..
What are the applications of trans-2-Hexen-1-ol? Apr 15 2020
Overview[1] trans-2-Hexen-1-ol is a volatile component found in tea. It was first discovered in tea leaves in 1966. This colorless liquid is slightly soluble in water and soluble in organic solvents s..

11. Fournisseurs recommandés

Global63FournisseursVoir tous >>

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