Basic information
- CAS
2012-14-8- Standard SMILES
CCCCCC#CCC#CCCCCCCCC(=O)O- InChIKey
KDYILQLPKVZDGB-UHFFFAOYSA-N- Molecular formula
- C18H28O2
- Average molar mass
- 276.4 g/mol
- Monoisotopic mass
- 276.20893013
Overview
Octadeca-9,12-diynoic acid is an octadecadiynoic acid having its triple bonds at positions 9 and 12.
Names & identifiers
- Preferred name
- 9,12-Octadecadiynoic acid
- IUPAC
- octadeca-9,12-diynoic acid
- English name
- 9,12-Octadecadiynoic acid
- Molecular formula
- C18H28O2
- Molecular weight
- 276.41
Names & synonyms
9,12-octadecadiynoic acid2012-14-89a-12a-Octadecadiynoic acidRo-3-1314DTXSID50173935RefChem:107570DTXCID1096426octadeca-9,12-diynoic acidRo 3-1314ODYASCHEMBL47069CHEBI:142250
Show more names
9,12-ODYAODYA, Ro 3-13149,12-Octadecadiynoic acid >=98%
KDYILQLPKVZDGB-UHFFFAOYSA-NHMS3649L21HY-N8276LMFA01030540MFCD007976859,12-Octadecadiynoic acid, >=98%PD020522DB-221716
Database identifiers
- CAS
2012-14-8- PubChem CID
- 1931
- DTXSID
DTXSID50173935- ChEBI
CHEBI:142250- Nikkaji
- J675.056G
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 369
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
Physicochemical properties
- Melting point
- 42 · 42-43 °C(Solv: ligroine (8032-32-4))
- Boiling point
- 143 · 143-154 °C(Press: 0.005-0.01 Torr)
- Density
- 0.963 · 0.963±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 10 mg/ml · ≤10mg/ml in ethanol;10mg/ml in DMSO;10mg/ml in methanol;10mg/ml in acetone;10mg/ml in acetonitrile
- form
- crystalline solid
- pka
- 4.77 · 4.77±0.10(Predicted)
- color
- White to off-white
- Water Solubility
- water: slightly soluble
- InChI
- 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)
- InChIKey
- KDYILQLPKVZDGB-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers15 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Aladdin Scientific[email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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