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hex-2-enal structure
hex-2-enal structure

hex-2-enal

Iupac Name:(E)-hex-2-enal
CAS No.: 505-57-7
Molecular Weight:98.143
Modify Date.: 2022-11-03 20:36
Introduction: 2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor. View more+
1. Names and Identifiers
1.1 Name
hex-2-enal
1.2 Synonyms

(2E)-Heptenal 2-hexen-1-al 2-Hexenal 2-hexenal,2-hexen-1-al 2-Hexene-1-one 2-trans-heptenal hept-(E)-2-enal HEXEN-2-AL HEXENE-2-AL

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1.3 CAS No.
505-57-7
1.4 CID
5281168
1.5 EINECS(EC#)
208-014-0
1.6 Molecular Formula
C6H10O (isomer)
1.7 Inchi
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+
1.8 InChIkey
MBDOYVRWFFCFHM-SNAWJCMRSA-N
1.9 Canonical Smiles
CCCC=CC=O
1.10 Isomers Smiles
CCC/C=C/C=O
2. Properties
2.1 Density
0.828
2.1 Melting point
-66°C (estimate)
2.1 Boiling point
146.5°Cat760mmHg
2.1 Refractive index
1.421
2.1 Flash Point
38.3°C
2.1 Precise Quality
98.07320
2.1 PSA
17.07000
2.1 logP
1.54160
2.1 Appearance
Pale yellow to colourless oily liquid; Strong fruity, green, vegetable-like aroma
2.2 Atmospheric OH Rate Constant
4.40e-11 cm3/molecule*sec
2.3 Chemical Properties
2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor.
2.4 Color/Form
A colourless liquid.
2.5 Water Solubility
Soluble in propylene glycol and most fixed oils; Very slightly soluble in water
3. Use and Manufacturing
3.1 Definition
ChEBI: A hexenal having the double bond at the 2-position.
4. Safety and Handling
4.1 Safety Statements
A poison by intraperitoneal route. Mutation data reported. A combustible liquid. When heated to decomposition it emits acrid smoke and fumes. See also ALDEHYDES.
4.1 Report

Reported in EPA TSCA Inventory.

4.2 Safety

A poison by intraperitoneal route. Mutation data reported. A combustible liquid. When heated to decomposition it emits acrid smoke and fumes. See also ALDEHYDES.

4.3 Toxicity

1.    

mmosat500 nmol/plate

    MUREAV    Mutation Research. 148 (1985),25.
2.    

ipr-mus LD50:290 mg/kg

    ZolH##    Personal Communication from H. Zollner, Institut fur Biochemie, Der Universitat, Gras, to H. Lau, Tracor Jitco, Inc., October 23, 1975 23OCT75 .

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H302 Harmful if swallowed

H311 Toxic in contact with skin

H317 May cause an allergic skin reaction

H411 Toxic to aquatic life with long lasting effects

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.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P273 Avoid release to the environment.

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.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P321 Specific treatment (see ... on this label).

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P391 Collect spillage.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Description
2-Hexenal has a characteristic green, leafy odor.
8.1 Chemical Properties
2-Hexenal has a sweet, fragrant, almond, fruity green, leafy, apple, plum, vegetable odor.
8.2 Occurrence
Reported found in the distillation waters of several plants, such as Carpinus betulus; also identified among the constituents of tea (leaves) oil and in citronella. Also reported found in numerous foods including apple juice, apricot, banana, citrus peel oils and juices, blueberry, strawberry, guava, peach, pear, melon, cabbage, kohlrabi, cucumber, lettuce, leek, peas, tomato, thymus, butter, milk, fish, fish oil, meats, hop oil, beer, grape wines, peanut oil, pecans, potato chips, soybeans, avocado, olive, passion fruit, plum, Malay apple, star fruit, mango, cauliflower, fig, artichoke, coriander leaf, rice, radish, lovage leaf, laurel, loquat, endive, nectarines, clam, quince and tobacco.
8.3 Preparation
From interaction of butyraldehyde acetal with vinyl ether followed by hydrolysis or by any other suitable means.
8.4 Definition
ChEBI: A hexenal having the double bond at the 2-position.
8.5 Aroma threshold values
Detection: 30 ppb; aroma characteristics at 1.0%: pungent green fatty, fresh fruity aldehydic, with fresh leafy apple and watermelon nuances.
8.6 Taste threshold values
Taste characteristics at 5 ppm: fruity, fresh green, herbal and vegetative, apple and melon with a slight yeasty nuance.
8.7 Toxicity evaluation
The acute oral LD50 value in rats was reported as 0.85 g/kg (0.65-1.05 g/kg) (Moreno, 1973). The oral LD50 values for trans-2-hexenal were reported as 780-1130 and 1550-1750 mg/kg in rats and mice, respectively, and the ip LD50 values were reported as 100-200 mg/kg in both species (Gaunt, Colley, Wright, Creasey, Grasso & Gangolli, 1971). The acute dermal LD50 value in rabbits was reported as 0.60 g/kg (0.37-0.83 g/kg) (Moreno, 1973).
9. Computational chemical data
  • Molecular Weight: 98.143g/mol
  • Molecular Formula: C6H10O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.5
  • Exact Mass: 98.073164938
  • Monoisotopic Mass: 98.073164938
  • Complexity: 64.6
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.1
  • 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: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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