7-Octyn-1-ol
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Basic information
- CAS
871-91-0- Standard SMILES
C#CCCCCCCO- InChIKey
ATCNYMVVGBLQMQ-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- 7-Octyn-1-ol
- IUPAC
- oct-7-yn-1-ol
- English name
- 7-OCTYN-1-OL
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
7-Octyn-1-ol871-91-0DTXSID6061234RefChem:106495DTXCID4048567844-109-9oct-7-yn-1-ol8-hydroxy-1-octyneMFCD016321377-octyne-1-ol7-Octyn-1-ol, AldrichCPRSCHEMBL130670
Show more names
7-Octyn-1-ol>Octane-7-yne-1-ol7-Octyn-1-ol - [O5669]7-OCTYN-1-OL, 97%7-OCTYN-1-OL, 97%7-OCTYN-1-OL, 97%
SCHEMBL130671SCHEMBL3181232AKOS005137929CS-W008554FO32098BP-29666DS-14712PD167318
Database identifiers
- CAS
871-91-0- PubChem CID
- 70100
- DTXSID
DTXSID6061234- EC Number
- 844-109-9
- Nikkaji
- J421.540K
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 88
Physicochemical properties
- Melting point
- -39 °C · -39°C (estimate)
- Boiling point
- 110 · 110-112°C 15mm
- Density
- 0.889 · 0.889
- refractive index
- 1.452 to · 1.4520 to 1.4560
- Flash point
- 116 ℃ · 116℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 15.17 · 15.17±0.10(Predicted)
- color
- Colourless
- λmax
- 226 nm · 226nm(CH3CN)(lit.)
- InChI
- InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h1,9H,3-8H2
- InChIKey
- ATCNYMVVGBLQMQ-UHFFFAOYSA-N
- SMILES
- C(O)CCCCCC#C
- EPA Substance Registry System
- 7 · 7-Octyn-1-ol (871-91-0)
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
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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 CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1987
- hs_code
- 2905299090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 16
- Storage Class
Chemistry & industry
Uses & manufacturing
General Manufacturing Information7-Octyn-1-ol: ACTIVE
Applications
Uses7-Octyn-1-ol is used in the synthesis of the sex pheromone of the citrus leafminer, Phyllocnistis citrella.
Upstream & downstream products
Upstream raw materials
Related reactions
31 records
Compound notes
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