Basic information
- CAS
2612-26-2- Standard SMILES
CCCCC(CO)CO- InChIKey
SIMYRXPCIUXDGR-UHFFFAOYSA-N- Molecular formula
- C7H16O2
- Average molar mass
- 132.2 g/mol
- Monoisotopic mass
- 132.11502975
Names & identifiers
- Preferred name
- 2-n-Butylpropane-1,3-diol
- IUPAC
- 2-butylpropane-1,3-diol
- English name
- 2-N-BUTYLPROPANE-1,3-DIOL
- Molecular formula
- C7H16O2
- Molecular weight
- 132.2
Names & synonyms
2-n-butylpropane-1,3-diolRefChem:476331677-792-52-butylpropane-1,3-diol2612-26-22-butyl-1,3-propanediol1,3-Propanediol, 2-butyl-MFCD007993952-(Hydroxymethyl)hexan-1-ol3-Propanediol,2-butyl-12-n-butyl-1,3-propanediolSCHEMBL747294
Show more names
SCHEMBL3798645SCHEMBL277417141-Hexanol, 2-(hydroxymethyl)-DTXSID60383604SBB059212AKOS015914828CS-W016543SB66670
Database identifiers
- CAS
2612-26-2- PubChem CID
- 2795259
- DTXSID
DTXSID60383604- EC Number
- 677-792-5
- Nikkaji
- J803.216E
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 50
Physicochemical properties
- Boiling point
- 102 · 102-107 °C(Press: 5 Torr)
- Density
- 0.947 · 0.947±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 14.51 · 14.51±0.10(Predicted)
- Appearance
- Colorless to light yellow Viscous Liquid
- InChI
- InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
- InChIKey
- SIMYRXPCIUXDGR-UHFFFAOYSA-N
- SMILES
- C(O)C(CCCC)CO
- CAS DataBase Reference
- 2612 · 2612-26-2(CAS DataBase Reference)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310a-P321-P405-P501a
- Risk Statements
- 20 · 20/21-65
- Safety Statements
- 26 · 26-36
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
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H302 (57.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (28.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H361 (28.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P261, P264, P270, P272, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.；There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).；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
Regulatory InformationStatus: Active Update: 07-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27997
Hazard Classes and CategoriesSkin Sens. 1 (28.6%)；Repr. 2 (28.6%)
Regulatory information
Regulatory InformationStatus: Active Update: 07-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27997
Safety data
Chemistry & industry
Suppliers42 total
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
苏州启航生物科技有限公司18151111370
河南赢创生物科技有限公司15672878902 · [email protected]
泰州同新生物医药科技有限公司0523-86818997 18652728585 · [email protected]
Related reactions
9 records
Compound notes
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