heptan-1-ol

• ChemBase ID: 104826
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCCCCCO
• Canonical SMILES: CCCCCCCO
• InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
• InChIKey: BBMCTIGTTCKYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-1-ol
• IUPAC Traditional name: heptanol
• Synonyms: n-HEPTANOL; n-Heptyl alcohol; Enanthic alcohol; 1-Heptanol; 1-Heptanol; Heptyl alcohol; Heptyl alcohol; 1-HEPTANOL; n-Heptyl alcohol; 庚醇; 正庚醇; 正庚醇; 醇 C-7; 庚醇; 1-庚醇

Database IDs

• CAS Number: 111-70-6
• EC Number: 203-897-9
• MDL Number: MFCD00002986
• Beilstein Number: 1731686
• Merck Index: 144661
• PubChem SID: 24886275; 162092228; 24873974; 24895536; 24901136
• PubChem CID: 8129
• CHEMBL: 273459
• Chemspider ID: 7837
• FEMA ID: 2548
• Unique Ingredient Identifier: 8JQ5607IO5
• Wikipedia Title: 1-Heptanol
• Council of Europe Number: 70
• Flavis Number: 2.021

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1390278
• LogD (pH = 7.4): 2.1390278
• Log P: 2.1390278
• Molar Refractivity: 35.9379 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34 °C (-29 °F); -34°C; -34.6°C; -34°C; -36 °C(lit.)
• Boiling Point: 175.8°C; 175-176°C; 176 °C (349 °F); 176 °C(lit.); 176°C
• Flash Point: 158 °F; 168.8 °F; 70 °C; 73.8°C; 73°C(163°F); 76 °C
• Auto Ignition Point: 350°C; 662 °F
• Density: 0.8187 g/cm3; 0.82 at 20 °C (water = 1); 0.82 g/ml; 0.820; 0.822 g/mL at 25 °C(lit.)
• Refractive Index: 1.423; 1.4240; n20/D 1.424; n20/D 1.424(lit.)
• Vapor Pressure: 0.5 mmHg ( 20 °C); Low, 0.333 kPa (1 mm Hg) at 42 °C
• Vapor Density: 4.01 (air = 1)
• Std enthalpy of combustion: -4637.9 kJ/mol
• Organoleptic: apple; apricot; coconut; musty; oily; fruity; woody; nutty; citrus; strawberry; vanilla; wine-like; meaty; green; vegetable

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MK0350000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 2810
• German water hazard class: 1; 3
• Hazard Class: 6.1
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 20/21/22-36/37; 21/22-36; 36; R:22-27
• Safety Statements: 26; 9-23-26-36/37-60; S:36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H319; H311-H302-H332-H319-H335-H227; H319
• GHS Precautionary statements: P210-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥99.0% (GC); ≥99.5% (GC); ≥99.9% (GC); 98%; 99%
• Grade: analytical standard; Kosher; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)6OH

DETAILS

MP Biomedicals - 05202566

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157329

Purity: 99%
1 ml = approx. 0.82 g

Sigma Aldrich - W254800

Biochem/physiol Actions
Taste at 1-10 ppm
Other Notes
Natural occurrence: Apple, apricot, beer, butter, macadamia nut, mushroom, strawberry, tea, tobacco, and wine.
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in poly drum

Sigma Aldrich - H2805

Packaging
1, 2.5 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 51778

Packaging
5 mL in glass bottle