Basic information
- CAS
3970-62-5- Standard SMILES
CCC(O)C(C)(C)C- InChIKey
HMSVXZJWPVIVIV-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Names & identifiers
- Preferred name
- 2,2-Dimethyl-3-pentanol
- IUPAC
- 2,2-dimethylpentan-3-ol
- English name
- 2,4-DIMETHYL-3-PENTANOL
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
2,2-DIMETHYL-3-PENTANOL2,2-Dimethylpentan-3-ol3-Pentanol, 2,2-dimethyl-DTXSID0032813UNII-LR5O1LPM79LR5O1LPM79EINECS 223-592-4NSC 42943NSC-42943J130.727DDTXCID8012813HMSVXZJWPVIVIV-UHFFFAOYSA-
Show more names
TIMTEC-BB SBB0085402,4-DIMETHYL-4-PENTANOLTERT-BUTYLETHYLCARBINOLEthyl tert-butyl carbinol2,2-DIMETHYL-3-PENTANOL 97%2,2-Dimethyl-3-pentanol,97%3-HYDROXY-2,2-DIMETHYLPENTANE
RefChem:810603-Pentanol, 2,2-dimethyl-(8CI)(+-)-2,2-DIMETHYL-3-PENTANOL3-Pentanol, 2,2-dimethyl-(8CI)(9CI)HMSVXZJWPVIVIV-UHFFFAOYSA-NInChI=1/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H33970-62-5MFCD00004566
Database identifiers
- CAS
3970-62-5- PubChem CID
- 19871
- DTXSID
DTXSID0032813- ChEMBL
CHEMBL1511411- UNII
- LR5O1LPM79
- EC Number
- 223-592-4
- Nikkaji
- J130.727D
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 61.3
Experimental & physicochemical properties
LogP2.27
Physicochemical properties
- Melting point
- -70 °C · -70 °C
- Boiling point
- 139 · 139-140 °C(lit.)
- Density
- 0.825 g/mL · 0.825 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.425(lit.)
- Flash point
- 99 °F · 99 °F
- storage temp.
- Flammables area
- form
- Liquid
- pka
- 15.31 · 15.31±0.20(Predicted)
- color
- Clear colorless
- Water Solubility
- 8.13 g/L · 8.13g/L(25 ºC)
- BRN
- 1731777 · 1731777
- Henry's Law Constant
- 4 · 4.0×10-1 mol/(m3Pa) at 25℃, Yaffe et al. (2003)
- InChI
- 1S/C7H16O/c1-5-6(8)7(2,3)4/h6,8H,5H2,1-4H3
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29051900
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 16-26-39-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H226-H315-H319-H335
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers39 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [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]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海瀚鸿科技股份有限公司
Related reactions
2 records
Compound notes
Loading…