Hex-5-en-3-ol

HCID 136489

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Basic information

CAS: 688-99-3
Standard SMILES: C=CCC(O)CC
InChIKey: UOGFCIYBLKSQHL-UHFFFAOYSA-N
Molecular formula: C6H12O
Average molar mass: 100.16 g/mol
Monoisotopic mass: 100.088815

Names & identifiers

Preferred name: Hex-5-en-3-ol
IUPAC: hex-5-en-3-ol
English name: 5-HEXEN-3-OL
Molecular formula: C6H12O
Molecular weight: 100.16

Names & synonyms

hex-5-en-3-ol5-Hexen-3-olDTXSID20988513RefChem:784377DTXCID20968890822-707-0688-99-35-?Hexen-?3-?ol3-Hydroxy-5-hexene; 4-Hydroxy-1-hexene3-hydroxy-5-hexene1-hexen-4-olSCHEMBL314733

Show more names

NISTC6889931-HEXENE-4-OL5-HEXEN-3-OL 98%

SCHEMBL314735SCHEMBL505745SCHEMBL709351SCHEMBL5080800SCHEMBL5335169SCHEMBL7791824SCHEMBL28241383AKOS010638158

Database identifiers

CAS: 688-99-3
PubChem CID: 136489
DTXSID: DTXSID20988513
EC Number: 822-707-0
Nikkaji: J371.398I

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 50

Physicochemical properties

Boiling point: 130 °C · 130 °C
Density: 0.8464 g/cm3 · 0.8464 g/cm3
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 15.1 · 15.10±0.20(Predicted)
form: Oil
color: Colourless
Stability: Air Sensitive
LogP: 1.542 · 1.542 (est)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H226-H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P