trans,trans-2,4-Hexadien-1-ol
Basic information
- CAS
111-28-4- Standard SMILES
C/C=C/C=C/CO- InChIKey
MEIRRNXMZYDVDW-MQQKCMAXSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Overview
(2E,4E)-2,4-hexadien-1-ol is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a flavouring agent and a fragrance. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.
Names & identifiers
- Preferred name
- trans,trans-2,4-Hexadien-1-ol
- IUPAC
- (2E,4E)-hexa-2,4-dien-1-ol
- English name
- (E,E)-2,4-Hexadien-1-ol
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
trans,trans-2,4-Hexadien-1-ol17102-64-6(2E,4E)-hexa-2,4-dien-1-olSorbic alcoholHexacoseHexakose(E,E)-2,4-Hexadien-1-ol2,4-HexadienolSorbinic alcohol1-Hydroxy-2,4-hexadiene1-Hydroxy-2,4-hexadien2,4-Hexadien-1-ol, (2E,4E)-
Show more names
2,4-HEXADIEN-1-OLSORBYL ALCOHOLFEMA 3922SorbinolE,E-HEXADIEN-1-OL2E,4E-Hexadien-1-ol
MFCD00002925(E,E)-Hexa-2,4-dien-1-ol2,4-Hexadien-1-ol, (E,E)-DTXSID3047631trans-2,4-Hexadienol2,4-Hexadiene-1-olEINECS 241-173-4n-Hexa-2,4-dien-1-ol
Database identifiers
- CAS
111-28-4、17102-64-6- PubChem CID
- 641256
- DTXSID
DTXSID3047631- ChEMBL
CHEMBL3187813- ChEBI
CHEBI:142625- UNII
- 11CF2E3HNG
- EC Number
- 241-173-4
- Nikkaji
- J100.696G、J22.136H
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
Collision Cross Section117.4 Ų [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID3047631]
Physicochemical properties
- Melting point
- 28 · 28-33 °C (lit.)
- Boiling point
- 80 °C/12 · 80 °C/12 mmHg (lit.)
- Density
- 0.871 g/mL · 0.871 g/mL at 25 °C (lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.5(lit.)
- Flash point
- 162 °F · 162 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Liquid After Melting
- pka
- 14.27 · 14.27±0.10(Predicted)
- color
- Clear colorless to light yellow
- Odor
- 100 % · at 100.00 %. fresh green herbal
- Odor Type
- green
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: (E,E)-hexa-2,4-dien-1-ol (EC: 241-173-4)
2,4-Hexadien-1-ol, (2E,4E)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8-10-23
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MM3325000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29052990
- risk_code
- 21/22-38-41-36/37/38-36/38-21
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn,Xi
- safety_code
Chemistry & industry
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2,4-Hexadien-1-ol, (2E,4E)-: ACTIVE
Applications
UsesTrans,trans-2,4-Hexadien-1-ol is used in the preparation of trans-2,3-methano-4(Z)-hexenol by reacting with diiodomethane. It is used as a flavor and fragrance agent having pineapple odor.
General Descriptiontrans,trans-2,4-Hexadien-1-ol is an α,β-unsaturated aldehyde that can be used as a flavor ingredient.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: (2E,4E)-2,4-hexadien-1-ol is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
2 records
Compound notes
Loading…