CAS 623-37-0 3-Hexanol (HCID 12178)

Names & identifiers

Preferred name: 3-Hexanol
IUPAC: hexan-3-ol
English name: 3-Hexanol
Molecular formula: C6H14O
Molecular weight: 102.17

Names & synonyms

3-HEXANOLHexan-3-ol623-37-0Ethyl propyl carbinolEthylpropylcarbinol3-Hexanol (natural)FEMA No. 3351EINECS 210-790-0UNII-I1ZTO95J84NSC 60708Hexanol-(3)I1ZTO95J84

Show more names

METHYL N-BUTYL KETONEEthyln-propylcarbinol,mixedisomersMNBKn-Hexanol-3CIS3HEXANOL3-Hexanol>n-hexan-3-ol

FEMA 3351DL-3-HEXANOLNSC-607083-HEXANOL [FHFI]C2H5CH(OH)C3H7CHEBI:88653DTXSID708623143Hexyl alcohol

Database identifiers

CAS: 623-37-0
PubChem CID: 12178
DTXSID: DTXSID70862314
ChEMBL: CHEMBL46678
ChEBI: CHEBI:88653
UNII: I1ZTO95J84
EC Number: 210-790-0
Nikkaji: J94.874H

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 35

Physicochemical properties

Melting point: 57 °C · −57 °C(lit.)
Boiling point: 134 · 134-135 °C (lit.)
Density: 0.82 g/mL · 0.820 g/mL at 20 °C 0.819 g/mL at 25 °C (lit.)
vapor pressure: 10 mm · 10 mm Hg ( 39 °C)
refractive index: 20 · n20/D 1.401(lit.)
FEMA: 3351 · 3351 | 3-HEXANOL
FLAVIS Number: 2.089 · 02.089 | Hexan-3-ol
Flash point: 95 °F · 95 °F
storage temp.: Flammables area
solubility: Soluble in alcohol.
pka: 15.31 · 15.31±0.20(Predicted)
form: clear liquid
color: Colorless to Almost colorless
Odor: Characteristic; strong, disagreeable odor resembling acetone.
Odor Type: alcoholic
biological source: synthetic
Water Solubility: 15.84 g/L · 15.84g/L(25 ºC)
Specific Heat Capacity: 2.8 J/ · Cp(liquid): 2.8 J/(g·K), at 25℃
JECFA Number: 282 · 282
BRN: 1718964 · 1718964
Henry's Law Constant: 3.7 · 3.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
InChI: 1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYSA-N
SMILES: CCCC(O)CC
LogP: 1.7 · 1.70
CAS DataBase Reference: 623 · 623-37-0(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · 3-HEXANOL
EWG's Food Scores: 1 · 1
FDA UNII: 1 ZTO95J84 · I1ZTO95J84
Proposition 65 List: Methyl-n-Butyl Ketone
EPA Substance Registry System: 3 · 3-Hexanol (623-37-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 10 · 10-48/23-62-67
Safety Statements: 36 · 36/37-45-24/25
RIDADR: 1224 · UN 1224 3/PG 3
WGK Germany: 1 · 1
RTECS: 1400000 · MP1400000
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29051990 · 29051990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Toxicity: 2 · A colorless liquid used as a solvent, in paints and in the printing industry. It enters the body primarily by inhalation or skin absorption. MBK causes irritation of the skin and mucous membranes and, on continued exposure, peripheral axonopathy; the latter is due to its metabolic conversion to 2,5-hexanedione. It is known to potentiate the hepatotoxicity of haloalkanes.

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 1
tsca: TSCA listed
rtecs: MP1400000
ridadr: UN 1224 3/PG 3
hs_code: 29051990
Toxicity: A colorless liquid used as a solvent, in paints and in the printing industry. It enters the body primarily by inhalation or skin absorption. MBK causes irritation of the skin and mucous membranes and, on continued exposure, peripheral axonopathy; the latter is due to its metabolic conversion to 2,5-hexanedione. It is known to potentiate the hepatotoxicity of haloalkanes.
risk_code: 10-48/23-62-67
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: T
safety_code: 36/37-45-24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P403+P235

Chemistry & industry

Applications · 4 items

Description3-Hexanol is alcoholic, ethereal, medicinal. May be synthesized by hydroboration of ds-3-hexene; from 3-hexyne; from l-(and 2-) hexenes.

OccurrenceReported found in lavender and sweet grass oil, as a volatile flavor components in pineapple and in the odorous portion of Vaccinium macrocarpon. Also reported found in apricot, banana, cranberry, lingonberry, black currants, melon, papaya, Parmesan cheese, cooked chicken, cognac, cocoa, soybeans, beans, mushrooms, mango and lemon balm.

UsesIt finds it application as a flavoring agent or adjuvant.

General Description3-Hexanol is an aliphatic alcohol that is reported to occur in freesia oil, pandan leaves and in tomato and dried products.

Preparation methods

PreparationBy hydroboration of cis-3-hexene; from 3-hexyne; from 1-(and 2-) hexenes.

Upstream & downstream products

Upstream raw materials

cis-3-hexene 2-Hexanol

Downstream products

3-bromohexane Tetrahydrofuran

Suppliers69 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

江西益众化工有限公司15307925109 15350027073 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Additional notes

DefinitionChEBI: Hexan-3-ol is a hexanol in which the hydroxy group is at position 3. It has a role as a plant metabolite. It is a secondary alcohol and a hexanol.