Basic information
- Standard SMILES
C=CCCCCO- InChIKey
UIZVMOZAXAMASY-UHFFFAOYSA-N- Molecular formula
- C6H12O
- Average molar mass
- 100.16 g/mol
- Monoisotopic mass
- 100.088815
Overview
5-hexen-1-ol has been reported in Thymus vulgaris with data available.
Names & identifiers
- Preferred name
- 5-Hexen-1-ol
- IUPAC
- hex-5-en-1-ol
- English name
- 5-Hexen-1-ol
- Molecular formula
- C6H12O
- Molecular weight
- 100.16
Names & synonyms
5-Hexen-1-olHex-5-en-1-ol1-Hexen-6-ol5-HexenolUNII-57PD1RF6G757PD1RF6G7EINECS 212-477-46-hydroxy-1-hexeneAI3-347975-HEXENOL [FHFI]1-HEXENE-6-OLDTXSID2074950
Show more names
5-hexeen-1-ol5-Hexen-1-ol>5-Hexen-1-ol,99%5-HEXEN-1-OL 99%6-Hydroxyhex-1-ene5-Hexen-1-ol, 97+%
FEMA NO. 43515HexenolHex5en1olRefChem:102709DTXCID0048266InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6HUIZVMOZAXAMASY-UHFFFAOYSA-N821-41-0
Database identifiers
- CAS
821-41-0- PubChem CID
- 69963
- DTXSID
DTXSID2074950- UNII
- 57PD1RF6G7
- EC Number
- 212-477-4
- Nikkaji
- J100.726B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 41.4
Experimental & physicochemical properties
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesOptical coefficient
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.849
Solubility
Soluble in water and most fixed oils
Soluble (in ethanol)
Boiling Point154-155 °C
Refractive Index1.434-1.437
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Colourless liquid; Green aroma
Physicochemical properties
- Melting point
- -20 °C · <-20°C
- Boiling point
- 78 · 78-80 °C/25 mmHg (lit.)
- Density
- 0.834 g/mL · 0.834 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.435(lit.)
- FEMA
- 4351 · 4351 | 5-HEXENOL
- Flash point
- 117 °F · 117 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 18.6 g/l · 18.6g/l
- form
- Liquid
- pka
- 15.17 · 15.17±0.10(Predicted)
- color
- Clear colorless
- Specific Gravity
- 0.846 · 0.846
- Odor
- green
- PH
- 7 · 7 (H2O)
- Odor Type
- green
- biological source
- synthetic
- Water Solubility
- Miscible with water.
- JECFA Number
- 1623 · 1623
- BRN
- 1236458 · 1236458
- Stability
- Volatile
- InChI
- 1S/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2
- InChIKey
- UIZVMOZAXAMASY-UHFFFAOYSA-N
- SMILES
- OCCCCC=C
- LogP
- 1.5 · 1.50
- CAS DataBase Reference
- 821 · 821-41-0(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 5 · 5-HEXENOL
- FDA UNII
- 57 PD1RF6G7 · 57PD1RF6G7
- EPA Substance Registry System
- 5 · 5-Hexen-1-ol (821-41-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 226 · H226-H314
- Precautionary statements
- 210 · P210-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338+P310
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F
- Risk Statements
- 10 · 10
- Safety Statements
- 16 · 16-24/25
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 1 · 1
- F
- 9 · 9
- Hazard Note
- Flammable
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29052290 · 29052290
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 26.3% (55 of 209) of reports.
Danger
H226 (36.4%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23764
5-Hexen-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See 3-Buten-2-ol.
Hazard Classes and CategoriesFlam. Liq. 3 (36.4%)
Safety data
- F
- 9
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29052290
- risk_code
- 10
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- F
- hazard_note
- Flammable
- safety_code
- 16-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- Precautionary statements
- P210-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information5-Hexen-1-ol: ACTIVE
Applications
Uses5-Hexen-1-ol is used in cyclization to a tetrahydropyran by phenylselenoetherification. It is also used as a building block in synthetic chemistry. Further, it is used to prepare 6-bromo-hex-1-ene by reaction with phosphorus tribromide.
Preparation methods
Preparation5-hexen-1-ol may be prepared from 2-(chloromethyl)tetrahydropyran according to the literature procedure for the preparation of 4-penten-1-ol (Brooks, L. A.; Snyder, H. R. Org. Synth. Coll. Vol. III 1955, 698).
Upstream & downstream products
Upstream raw materials
Downstream products
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