3D Mol Similar

CIS-2-HEXEN-1-OL

: Iupac Name：(Z)-hex-2-en-1-ol; CAS No.: 928-94-9; Molecular Weight：100.161; Modify Date.: 2022-11-29 05:46; Introduction:
CIS-2-HEXEN-1-OL, with the chemical formula C6H12O and CAS registry number 928-94-9, is a compound known for its applications in various industries. This colorless liquid, also referred to as cis-2-hexenol, is characterized by its double bond and hydroxyl functional groups. It is commonly used as a flavoring agent in food and beverages, providing a fresh and green aroma. CIS-2-HEXEN-1-OL is also utilized in the production of perfumes and fragrances, adding a natural and grassy scent. Additionally, it serves as a precursor in the synthesis of other compounds, contributing to the development of various products. Overall, CIS-2-HEXEN-1-OL plays a significant role in enhancing sensory experiences and enabling the creation of diverse consumer goods.
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1. Names and Identifiers

: 1.1 Name; CIS-2-HEXEN-1-OL; 1.2 Synonyms; (2Z)-2-Hexen-1-ol (Z)-1-Hydroxy-2-hexene (z)-2-hexen-1-o (Z)-2-Hexen-1-ol (Z)-2-hexenol (Z)-hex-2-en-1-ol 2-Hexen-1-ol, (2Z)- 2-Hexen-1-ol, (Z)- CIS-1-HYDROXY-2-HEXENE CIS-2-HEXEN-1-OL cis-2-Hexenol cis-β,γ-Hexenol EINECS 213-190-7 FEMA 3924 MFCD00063209; View all

1.3 CAS No.: 928-94-9

1.4 CID: 5324489

1.5 EINECS(EC#): 213-190-7

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-PLNGDYQASA-N

1.9 Canonical Smiles: CCCC=CCO

1.10 Isomers Smiles: CCC/C=C\CO

2. Properties

2.1 Density: 0.847 g/mL at 25 °C(lit.)

2.1 Melting point: 59.63°C

2.1 Boiling point: 166 °C(lit.)

2.1 Refractive index: n20/D 1.441(lit.)

2.1 Flash Point: 139 °F

2.2 Precise Quality: 100.08900

2.2 PSA: 20.23000

2.2 logP: 1.33500

2.2 Solubility: 略溶 (14 g/L) (25 oC),

2.3 VaporDensity: >1 (vs air)

2.4 Appearance: Colourless liquid; Green aroma

2.5 Storage: Ambient temperatures.

2.6 Chemical Properties: colourless liquid

2.7 pKa: 14.45±0.10(Predicted)

2.8 Water Solubility: Soluble in fats; Insoluble in water

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

2.10 StorageTemp: Flammables area

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 92 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 65 of 92 companies. For more detailed information, please visit ECHA C&L website

Of the 3 notification(s) provided by 27 of 92 companies with hazard statement code(s):

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H319 (88.89%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R10

4.1 Safety Statements: 16-37/39-36-26

4.1 Packing Group: III

4.1 Hazard Class: 3

4.1 Hazard Declaration: H226-H319

4.1 RIDADR: UN 1987 3

4.1 Caution Statement: P210-P305 + P351 + P338-P370 + P378

4.1 WGK Germany: 3

4.1 RTECS: MP8395000

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

928-94-9Total: 11 Synthesis Route

764-60-3 27 Suppliers

928-94-9 23 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), , # 11 p. 2707 - 2714
Yield: ~90%

925-90-6 122 Suppliers

928-94-9 23 Suppliers

Literatures:
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, , vol. 238, p. 1821 Bulletin de la Societe Chimique de France, , p. 954
Yield: null

764-60-3 27 Suppliers

928-94-9 23 Suppliers

111-27-3 228 Suppliers

Literatures:
Angewandte Chemie - International Edition, , vol. 52, # 5 p. 1481 - 1485
Yield: ~98%

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8. Precursor and Product

precursor:

925-90-6

519013-65-1

4798-44-1

557-20-0

592-41-6

930-22-3

764-60-3

1092696-25-7

7045-86-5

66703-02-4

123-72-8

product :

58243-89-3

1743-16-4

95351-72-7

69977-24-8

141358-39-6

562870-83-1

6064-27-3

115977-54-3

2497-18-9

53101-38-5

273928-94-2

35911-16-1

100596-91-6

505-57-7

66-25-1

80639-55-0

6728-26-3

56904-85-9

56922-75-9

View all

9. Computational chemical data

Molecular Weight: 100.161g/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==

10. Recommended Suppliers

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Cis-2-Hexen-1-ol

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2024/06/17

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cis-2-hexen-1-ol

Purity:99%Packing: 200kg/bag FOB
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Time: 2024/03/12

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CIS-2-HEXEN-1-OL