3-Heptyn-1-ol

HCID 84693

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Basic information

CAS: 14916-79-1
Standard SMILES: CCCC#CCCO
InChIKey: PSWHODJVUOXHKA-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: 3-Heptyn-1-ol
IUPAC: hept-3-yn-1-ol
English name: 3-HEPTYN-1-OL
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

3-Heptyn-1-olHept-3-yn-1-ol14916-79-1DTXSID90164185RefChem:1067892DTXCID6086676238-985-6MFCD000395513-Heptyn-1-ol, 98%36146 3-Heptyn-1-olEINECS 238-985-6AI3-37261

Show more names

3-HEPTYNE-1-OL3-Heptyn-1-ol>3-Heptyn-1-ol,98%TIMTEC-BB SBB0087993-heptyn-1-ol-Minimum Order 10kg3-Heptyn-1-ol (6CI, 8CI, 9CI, ACI)3-HEPTYN-1-OL, 98%3-HEPTYN-1-OL, 98%3-HEPTYN-1-OL, 98%

SCHEMBL487358SCHEMBL2708406HO(CH2)2C=C(CH2)2CH3SBB008799AKOS015839484FS-3936SY049024DB-042971

Database identifiers

CAS: 14916-79-1
PubChem CID: 84693
DTXSID: DTXSID90164185
EC Number: 238-985-6
Nikkaji: J126.451F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 93

Physicochemical properties

Melting point: -20.62 °C · -20.62°C (estimate)
Boiling point: 80 · 80-82 °C15 mm Hg
Density: 0.92 g/mL · 0.920 g/mL at 25 °C
refractive index: 20 · n20/D 1.456
Flash point: 74 °C · 74 °C
storage temp.: Inert atmosphere,Room Temperature
pka: 14.33 · 14.33±0.10(Predicted)
Specific Gravity: 0.884 · 0.884
BRN: 1737178 · 1737178
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, halogens.
InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3
InChIKey: PSWHODJVUOXHKA-UHFFFAOYSA-N
SMILES: C(O)CC#CCCC
CAS DataBase Reference: 14916 · 14916-79-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 36 · 36/37-37/39-26
RIDADR: 1987 · 1987
WGK Germany: 3 · 3
HS Code: 29052900 · 29052900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H227 (100%): Combustible liquid [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, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
ridadr: 1987
hs_code: 29052900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37-37/39-26
Hazard statements: H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P210e-P280a-P370+P378a-P501a