3D Mol Similar

trans-2-Hexen-1-ol

: Iupac Name：(E)-hex-2-en-1-ol; CAS No.: 928-95-0; Molecular Weight：100.15888; Modify Date.: 2022-11-29 05:46; Introduction:
colourless liquid (E)-2-Hexen-1-ol occurs in many fruits and has a fruity, green odor, which is sweeter than that of the isomeric (Z)-3- hexen-1-ol and is, therefore, preferred in aroma compositions.
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1. Names and Identifiers

: 1.1 Name; trans-2-Hexen-1-ol; 1.2 Synonyms; (2E)-2-Hexen-1-ol (2E)-Heptenal (2E)-Hex-2-en-1-ol (e)-2-heptena (E)-2-Hexen-1-ol (E)-2-HEXENOL (E)-2-hexenol,(E)-2-hexen-1-ol (E)-2-Hexensaeure-methylester (E)-hept-2-en-1-al (E)-hex-2-en-1-ol (E)-hex-2-enol 1-Hydroxy-2-trans-hexene 2-hexen-1-al 2-Hexen-1-ol, (2E)- 2-Hexen-1-ol, trans- 2-hexen-1-one 2-hexenaldehyde 2-hexenyl alcohol 2-trans-heptenal 4-01-00-02138 EINECS 213-191-2 hept-(E)-2-enal Hept-2(E)-enal Hex-2-en-1-ol HEXEN-1-OL,TRANS-2-(SG) HEXENOL TRANS-2 methyl (2E)-hex-2-enoate methyl ester of trans-2-hexenoic acid Methyl trans-2-hexenoate MFCD00002927 T2 HEXENOL TRANS 2-HEXENOL Trans-2-Hexen-1-01 TRANS-2-HEXEN-1-OL FOR SYNTHESIS TRANS-2-HEXEN-1-OL WITH GC trans-2-Hexencarbonsaeuremethylester trans-2-hexene-1-ol trans-2-hexenoic acid methyl ester trans-2-Hexenol Trans-2-Hexenol() trans-2-Hexenyl alcohol trans-methyl 2-hexenoate UNII-BVP79C4821; View all

1.3 CAS No.: 928-95-0

1.4 CID: 5318042

1.5 EINECS(EC#): 213-191-2

1.6 Molecular Formula: 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 Canonical Smiles: CCCC=CCO

1.10 Isomers Smiles: CCC/C=C/CO

2. Properties

2.1 Density: 0.844

2.1 Melting point: 54.63°C

2.1 Boiling point: 158-160℃

2.1 Refractive index: 1.435-1.441

2.1 Flash Point: 54℃

2.1 Precise Quality: 100.08900

2.1 PSA: 20.23000

2.1 logP: 1.33500

2.1 Appearance: Clear colorless Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: colourless liquid

2.4 Color/Form: Clear colorless

2.5 pKa: 14.45±0.10(Predicted)

2.6 Water Solubility: Slightly soluble in water

2.7 Stability: Stable. Flammable. Incompatible with strong oxidizing agents, strong acids.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Methods of Manufacturing: Use Pd-CaCO3 to catalytically reduce 3-hexyn-1-ol to obtain a cis and trans mixture, which is then obtained by fractional distillation. It is obtained by reducing 2, 4-hexadienoic acid with sodium metal and ethanol.

4. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R10;R36/37/38

4.1 Safety Statements: S26;S36

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H315-H319-H335

4.1 RIDADR: UN 1987

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 2

4.1 RTECS: MP8390000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Moderately toxic by ingestion. Mildly toxic by skin contact. A skin irritant. Flammable liquid when exposed to heat, sparks, or flame. When heated to decomposition it emits acrid smoke and fumes. See also ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S..
Hazard Codes: Xi
Risk Statements:10-36/37/38
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
HazardClass:3; View all

4.3 Toxicity

1.	skn-rbt 500 mg/24H	FCTXAV Food and Cosmetics Toxicology. 12 (1974),911.
2.	orl-rat LD50:3500 mg/kg	FCTXAV Food and Cosmetics Toxicology. 12 (1974),911.
3.	skn-rbt LD50:4500 mg/kg	FCTXAV Food and Cosmetics Toxicology. 12 (1974),911.

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5. 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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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

928-95-0Total: 38 Synthesis Route

505-57-7 2 Suppliers

928-95-0 70 Suppliers

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

764-60-3 27 Suppliers

928-95-0 70 Suppliers

Literatures:
Vig, O. P.; Jindal, R. T. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983 , vol. 22, # 9 p. 919 - 920
Yield: ~91%

764-60-3 27 Suppliers

928-94-9 23 Suppliers

928-95-0 70 Suppliers

Literatures:
Mem.Acad.Belg.Chem.Abstr., 8grad21 Nr.1<1947>S.51 , p. 8315
Yield: null

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8. Precursor and Product

precursor:

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

View all

product :

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

View all

9. Other Information

9.0 BRN: 1719709

9.1 Chemical Properties: colourless liquid

9.2 Chemical Properties: (E)-2-Hexen-1-ol occurs in many fruits and has a fruity, green odor, which is sweeter than that of the isomeric (Z)-3- hexen-1-ol and is, therefore, preferred in aroma compositions.

9.3 Uses: trans-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.

9.4 Storage Conditions: Use Pd-CaCO3 to catalytically reduce 3-hexyn-1-ol to obtain a cis and trans mixture, which is then obtained by fractional distillation. It is obtained by reducing 2, 4-hexadienoic acid with sodium metal and ethanol.

10. Computational chemical data

Molecular Weight: 100.15888g/mol
Molecular Formula: 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==

11. Question & Answer

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..

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