Basic information
- CAS
111-28-4- Standard SMILES
CC=CC=CCO- InChIKey
MEIRRNXMZYDVDW-UHFFFAOYSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Overview
Hexa-2,4-dienol is a metabolite found in or produced by Saccharomyces cerevisiae.
Names & identifiers
- Preferred name
- 2,4-Hexadien-1-OL
- IUPAC
- hexa-2,4-dien-1-ol
- English name
- trans,trans-2,4-Hexadien-1-ol
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
hexa-2,4-dien-1-olDTXSID8047632RefChem:785768DTXCID6027632111-28-42,4-Hexadien-1-OLSorbyl alcoholhexa-2,4-diene-1-ol2,a4-aHexadien-a1-aolSCHEMBL21952E,E-2,4-Hexadien-1-olSCHEMBL1616298
Show more names
hexenol2,4-HexadienolSORBIC ALCOHOLHEXADIENOL-2,42,4-hexadlen-1-0l(2E,4E)-2,4-Hexadien-1-olHexacoseHexakose
SCHEMBL3867059SCHEMBL285498282,4-HEXADIEN-1-OL, TECH.DB-019214NS00079202F867264
Database identifiers
- CAS
111-28-4- PubChem CID
- 8104
- DTXSID
DTXSID8047632- EC Number
- 203-853-9
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72.2
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
FragrancesFragrance substance (2,4-Hexadien-1-ol) -> IFRA amendment 48
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; Soluble in fat
soluble (in ethanol)
Vapor Pressure0.02 [mmHg]
Physical Description
Solid with an agreeable odor of freshly cut grass; mp = 30.5-31.5 deg C; [Merck Index] Colorless solid with a green herbal odor; [Bedoukian Research MSDS]
colourless solid; green, vegetable aroma
Physicochemical properties
- Melting point
- 28 · 28-33 °C(lit.)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 261 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2,4-Hexadien-1-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,4-Hexadien-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A severe eye and moderate skin irritant; Causes gastrointestinal changes in oral lethal-dose studies of rats; [RTECS] This CAS number refers to the unspecified stereoisomer; Unstable in air; An irritant; [Merck Index] A skin and eye irritant; Harmful by skin absorption; [Bedoukian Research MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
Safety data
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MM3325000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 21/22-38-41
- Signal word
- Danger
Chemistry & industry
Uses & manufacturing
UsesUsed as a reagent in organic chemistry; [Merck Index] Used as a flavoring agent; [FDA]
IFRA Fragrance Standards
2,4-Hexadien-1-ol
1-Hydroxy-2,4-hexadiene; Hexa-2,4-dien-1-ol; Sorbic alcohol; Sorbyl alcohol; Hexadienol (commercial name)
IFRA_STD_147.pdf
48
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Hexadien-1-ol: ACTIVE
Applications
OccurrenceReported found in raw and cooked asparagus, naranjilla fruit.
Uses2,4-Hexadien-1-ol is used in preparation of Photocurable Polyurethane coating with leather texture for textiles.
UsesOdorant in perfumery.
Upstream & downstream products
Downstream products
Suppliers43 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co
Related reactions
8 records
Compound notes
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