1. Names and Identifiers
- 1.1 Name
- hex-2-enyl acetate
- 1.2 Synonyms
- 1-Acetoxy-2-hexene; 2-Hexen-1-ol, 1-acetate; 2-Hexen-1-ol, acetate; 2-Hexen-1-yl acetate; 2-Hexene-1-ol acetate; Acetic acid 2-hexenyl ester; hex-2-; hex-2-enyl; Hex-2-enylacetate(isomerunspecified);
- 1.3 CAS No.
- 10094-40-3
- 1.4 CID
- 2733294
- 1.5 EINECS
- 233-223-9; 219-680-7
- 1.6 Molecular Formula
- C8H14O2
- 1.7 Inchi
- InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
- 1.8 InChkey
- HRHOWZHRCRZVCU-AATRIKPKSA-N
- 1.9 Canonical Smiles
- CCCC=CCOC(=O)C
- 1.10 Isomers Smiles
- CCC/C=C/COC(=O)C
2. Properties
- 2.1 Appearance
- colorless to pale yellow liquid
- 2.2 Water Solubility
- Insoluble in water; soluble in alcohol.
- 2.3 Stability
- Stable. Combustible. Incompatible with strong bases, strong oxidizing agents.
3. Safety and Handling
- 3.1 Report
-
Reported in EPA TSCA Inventory.
- 3.2 Safety
-
A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Safety information of 2-Hexen-1-ol, acetate (2497-18-9):
Hazard Codes 
Xi
Risk Statements
36/37/38 Irritating to eyes, respiratory system and skin
Safety Statements
26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39 Wear suitable protective clothing, gloves and eye/face protection
RIDADR UN 3272 3/PG 3
WGK Germany 2
RTECS MP8425000
HazardClass 3
PackingGroup III
- 3.3 Specification
-
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container.
- 3.4 Toxicity
-
| 1. |
|
skn-rbt 500 mg/24H MOD
|
|
FCTXAV Food and Cosmetics Toxicology. 17 (1979),793. |
4. 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
5. NMR Spectrum
Mass spectrum (electron ionization)
6. Computed Properties
- Molecular Weight：142.198g/mol
- Molecular Formula：C8H14O2
- Compound Is Canonicalized：True
- Exact Mass：2
- XLogP3-AA：142.099379685
- Monoisotopic Mass：142.099379685
- Complexity：116
- Rotatable Bond Count：5
- Hydrogen Bond Donor Count：0
- Hydrogen Bond Acceptor Count：2
- Topological Polar Surface Area：26.3
- Heavy Atom Count：：10
- 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：AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgABAAAIQACEAAAgAAIIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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Update Time:2019/11/25
8. Realated Product Infomation
EN
