Basic information
- Standard SMILES
CCCCCC(CCC)C(=O)O- InChIKey
RXGPYPPCEXISOV-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- 2-Propylheptanoic acid
- IUPAC
- 2-propylheptanoic acid
- English name
- 2-Propylheptanoic acid
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
31080-39-42-PROPYLHEPTANOIC ACIDDTXSID90874136RefChem:1064598DTXCID101012269881-291-92-n-Propylheptanoic acidHeptanoic acid, 2-propyl-2-N-PROPYL-1-HEPTANOIC ACID2-PropylheptansaeureMFCD017237582-Propylheptanic acid
Show more names
2-n-Propylheptanoic acid, 97%2-Propylheptanoic acid/ Isodecanoic acid
4-Nonanecarboxylic acid2-propylheptanicacid2-Propylheptansaeure [German]BRN 17580262-propyl-heptanoicaci2-n-PropylheptanoicacidSCHEMBL384922-02-00-00313 (Beilstein Handbook Reference)
Database identifiers
- CAS
31080-39-4- PubChem CID
- 35728
- DTXSID
DTXSID90874136- EC Number
- 881-291-9
- Nikkaji
- J73.641D
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
LogP3.2
Physicochemical properties
- Boiling point
- 262.98 °C · 262.98°C (estimate)
- Density
- 0.9047 · 0.9047 (rough estimate)
- refractive index
- 1.4192 · 1.4192 (estimate)
- RTECS
- 2320000 · MJ2320000
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.82 · 4.82±0.40(Predicted)
- form
- Liquid
- color
- Colorless to pale yellow
- InChI
- 1S/C10H20O2/c1-3-5-6-8-9(7-4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
- InChIKey
- RXGPYPPCEXISOV-UHFFFAOYSA-N
- SMILES
- CCCCCC(C(O)=O)CCC
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- WGK Germany
- 3 · WGK 3
- Storage Class
- 10 · 10 - Combustible liquids
- Toxicity
- 2500 mg/kg · LDLo orl-rat: 2500 mg/kg ARZNAD 3,86,53
Safety & regulation
Safety data
- wgk
- WGK 3
- Toxicity
- LDLo orl-rat: 2500 mg/kg ARZNAD 3,86,53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers39 total
上海康恩博医药科技有限公司17510465506 · [email protected]
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Henan Fengda Chemical Co., Ltd+86-371-86557731 +86-13613820652 · [email protected]
Related reactions
2 records
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